6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

C23H28ClF4N7O2 — CID 148608311

IUPAC6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCOCCN(C)c1cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C23H28ClF4N7O2/c1-33(5-6-36-2)18-7-19(32-22-20(18)14(8-29-22)23(26,27)28)31-16-9-30-35(21(16)24)17-3-4-34(10-15(17)25)13-11-37-12-13/h7-9,13,15,17H,3-6,10-12H2,1-2H3,(H2,29,31,32)/t15-,17-/m0/s1
InChIKeyNDWGHEPYJMFWLP-RDJZCZTQSA-N
MW545.97 g/mol
LogP4.24
Rot. Bonds8

About 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 148608311) has the molecular formula C23H28ClF4N7O2 and a molecular weight of 545.97 g/mol. Its IUPAC name is 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

Compound Name6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
PubChem CID148608311
Molecular FormulaC23H28ClF4N7O2
Molecular Weight545.97 g/mol
Exact Mass545.19
IUPAC Name6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCOCCN(C)c1cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C23H28ClF4N7O2/c1-33(5-6-36-2)18-7-19(32-22-20(18)14(8-29-22)23(26,27)28)31-16-9-30-35(21(16)24)17-3-4-34(10-15(17)25)13-11-37-12-13/h7-9,13,15,17H,3-6,10-12H2,1-2H3,(H2,29,31,32)/t15-,17-/m0/s1
InChIKeyNDWGHEPYJMFWLP-RDJZCZTQSA-N
XLogP4.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.97
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The IUPAC name of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 148608311) is 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.
What is the SMILES notation for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The canonical SMILES for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is COCCN(C)c1cc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The InChIKey is NDWGHEPYJMFWLP-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H28ClF4N7O2/c1-33(5-6-36-2)18-7-19(32-22-20(18)14(8-29-22)23(26,27)28)31-16-9-30-35(21(16)24)17-3-4-34(10-15(17)25)13-11-37-12-13/h7-9,13,15,17H,3-6,10-12H2,1-2H3,(H2,29,31,32)/t15-,17-/m0/s1.
What are the key properties of 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 545.97 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-(2-methoxyethyl)-4-N-methyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 148608311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).