N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine
C98H109F2N17OS4 — CID 157083731
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCN(c1ccc(F)cc1)c1cc(C2CCCN2C)ccn1.CN1CCC2CCN(CCc3ccccc3)CC21.CN1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)ncnc2s1
InChIInChI=1S/C17H20FN3.2C17H17N3S.C16H16N4S.C16H24N2.C15H15FN2OS/c1-20-11-3-4-16(20)13-9-10-19-17(12-13)21(2)15-7-5-14(18)6-8-15;1-20-11-5-8-14(20)16-19-15-13(9-10-18-17(15)21-16)12-6-3-2-4-7-12;1-20-11-5-8-13(20)17-19-16-14(21-17)9-10-18-15(16)12-6-3-2-4-7-12;1-20-9-5-8-12(20)15-19-14-13(11-6-3-2-4-7-11)17-10-18-16(14)21-15;1-17-10-8-15-9-12-18(13-16(15)17)11-7-14-5-3-2-4-6-14;1-18-8-2-3-13(18)15-17-12(9-20-15)14(19)10-4-6-11(16)7-5-10/h5-10,12,16H,3-4,11H2,1-2H3;2-4,6-7,9-10,14H,5,8,11H2,1H3;2-4,6-7,9-10,13H,5,8,11H2,1H3;2-4,6-7,10,12H,5,8-9H2,1H3;2-6,15-16H,7-13H2,1H3;4-7,9,13H,2-3,8H2,1H3/t;14-;13-;12-;;/m.000../s1
InChIKeyADVRYPQKQJUXRG-NEEUTYEXSA-N
MW1707.33 g/mol
LogP21.06
Rot. Bonds15
About N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine
N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 157083731) has the molecular formula C98H109F2N17OS4 and a molecular weight of 1707.33 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine.
Molecular Properties
| Compound Name | N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine |
|---|---|
| PubChem CID | 157083731 |
| Molecular Formula | C98H109F2N17OS4 |
| Molecular Weight | 1707.33 g/mol |
| Exact Mass | 1705.79 |
| IUPAC Name | N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine |
| SMILES | CN(c1ccc(F)cc1)c1cc(C2CCCN2C)ccn1.CN1CCC2CCN(CCc3ccccc3)CC21.CN1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)ncnc2s1 |
| InChI | InChI=1S/C17H20FN3.2C17H17N3S.C16H16N4S.C16H24N2.C15H15FN2OS/c1-20-11-3-4-16(20)13-9-10-19-17(12-13)21(2)15-7-5-14(18)6-8-15;1-20-11-5-8-14(20)16-19-15-13(9-10-18-17(15)21-16)12-6-3-2-4-7-12;1-20-11-5-8-13(20)17-19-16-14(21-17)9-10-18-15(16)12-6-3-2-4-7-12;1-20-9-5-8-12(20)15-19-14-13(11-6-3-2-4-7-11)17-10-18-16(14)21-15;1-17-10-8-15-9-12-18(13-16(15)17)11-7-14-5-3-2-4-6-14;1-18-8-2-3-13(18)15-17-12(9-20-15)14(19)10-4-6-11(16)7-5-10/h5-10,12,16H,3-4,11H2,1-2H3;2-4,6-7,9-10,14H,5,8,11H2,1H3;2-4,6-7,9-10,13H,5,8,11H2,1H3;2-4,6-7,10,12H,5,8-9H2,1H3;2-6,15-16H,7-13H2,1H3;4-7,9,13H,2-3,8H2,1H3/t;14-;13-;12-;;/m.000../s1 |
| InChIKey | ADVRYPQKQJUXRG-NEEUTYEXSA-N |
| XLogP | 21.06 |
| TPSA | 159.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1707.33 |
| LogP ≤ 5 | 21.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine?
The IUPAC name of N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine (CID 157083731) is N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine is CN(c1ccc(F)cc1)c1cc(C2CCCN2C)ccn1.CN1CCC2CCN(CCc3ccccc3)CC21.CN1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1.CN1CCC[C@H]1c1nc2c(-c3ccccc3)ncnc2s1.
What is the InChIKey of N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine?
The InChIKey is ADVRYPQKQJUXRG-NEEUTYEXSA-N. The full InChI is InChI=1S/C17H20FN3.2C17H17N3S.C16H16N4S.C16H24N2.C15H15FN2OS/c1-20-11-3-4-16(20)13-9-10-19-17(12-13)21(2)15-7-5-14(18)6-8-15;1-20-11-5-8-14(20)16-19-15-13(9-10-18-17(15)21-16)12-6-3-2-4-7-12;1-20-11-5-8-13(20)17-19-16-14(21-17)9-10-18-15(16)12-6-3-2-4-7-12;1-20-9-5-8-12(20)15-19-14-13(11-6-3-2-4-7-11)17-10-18-16(14)21-15;1-17-10-8-15-9-12-18(13-16(15)17)11-7-14-5-3-2-4-6-14;1-18-8-2-3-13(18)15-17-12(9-20-15)14(19)10-4-6-11(16)7-5-10/h5-10,12,16H,3-4,11H2,1-2H3;2-4,6-7,9-10,14H,5,8,11H2,1H3;2-4,6-7,9-10,13H,5,8,11H2,1H3;2-4,6-7,10,12H,5,8-9H2,1H3;2-6,15-16H,7-13H2,1H3;4-7,9,13H,2-3,8H2,1H3/t;14-;13-;12-;;/m.000../s1.
What are the key properties of N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine?
N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 1707.33 g/mol, XLogP of 21.06, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-methyl-4-(1-methylpyrrolidin-2-yl)pyridin-2-amine;(4-fluorophenyl)-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]methanone;1-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-4-phenyl-[1,3]thiazolo[4,5-c]pyridine;2-[(2S)-1-methylpyrrolidin-2-yl]-7-phenyl-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 157083731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157083731 — identifiers, structure, computed properties (public domain)
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