2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine

C65H59F3N14O2S2 — CID 87795825

IUPAC2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
SMILESCc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nn1cc(-c2cccnc2)cn1.Cc1ccc(N)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H28N6O.C23H17F3N4OS.C15H14N4S/c1-19-6-8-21(14-26(19)31-33-18-23(16-30-33)22-5-4-10-29-15-22)25-13-20(7-9-24(25)27(28)34)17-32-11-2-3-12-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h4-10,13-16,18,31H,2-3,11-12,17H2,1H3,(H2,28,34);2-13H,1H3,(H,28,31)(H,29,30);2-9H,16H2,1H3,(H,18,19)
InChIKeyQDERQDCYZLUWGX-UHFFFAOYSA-N
MW1189.41 g/mol
LogP14.86
Rot. Bonds15

About 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine

2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine (PubChem CID 87795825) has the molecular formula C65H59F3N14O2S2 and a molecular weight of 1189.41 g/mol. Its IUPAC name is 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
PubChem CID87795825
Molecular FormulaC65H59F3N14O2S2
Molecular Weight1189.41 g/mol
Exact Mass1188.43
IUPAC Name2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
SMILESCc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nn1cc(-c2cccnc2)cn1.Cc1ccc(N)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H28N6O.C23H17F3N4OS.C15H14N4S/c1-19-6-8-21(14-26(19)31-33-18-23(16-30-33)22-5-4-10-29-15-22)25-13-20(7-9-24(25)27(28)34)17-32-11-2-3-12-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h4-10,13-16,18,31H,2-3,11-12,17H2,1H3,(H2,28,34);2-13H,1H3,(H,28,31)(H,29,30);2-9H,16H2,1H3,(H,18,19)
InChIKeyQDERQDCYZLUWGX-UHFFFAOYSA-N
XLogP14.86
TPSA219.81 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.41
LogP ≤ 514.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine (CID 87795825) is 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine is Cc1ccc(-c2cc(CN3CCCC3)ccc2C(N)=O)cc1Nn1cc(-c2cccnc2)cn1.Cc1ccc(N)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The InChIKey is QDERQDCYZLUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O.C23H17F3N4OS.C15H14N4S/c1-19-6-8-21(14-26(19)31-33-18-23(16-30-33)22-5-4-10-29-15-22)25-13-20(7-9-24(25)27(28)34)17-32-11-2-3-12-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h4-10,13-16,18,31H,2-3,11-12,17H2,1H3,(H2,28,34);2-13H,1H3,(H,28,31)(H,29,30);2-9H,16H2,1H3,(H,18,19).
What are the key properties of 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine has a molecular weight of 1189.41 g/mol, XLogP of 14.86, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[(4-pyridin-3-ylpyrazol-1-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 87795825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).