4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile

C33H33F3N10 — CID 177367982

IUPAC4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile
SMILESCc1ccc(-c2nncn2C)c(-c2cc(NCCCC#N)nc(-n3cc(-c4nc(CNCC5CC5)ccc4C(F)(F)F)cn3)c2)c1
InChIInChI=1S/C33H33F3N10/c1-21-5-9-26(32-44-40-20-45(32)2)27(13-21)23-14-29(39-12-4-3-11-37)43-30(15-23)46-19-24(17-41-46)31-28(33(34,35)36)10-8-25(42-31)18-38-16-22-6-7-22/h5,8-10,13-15,17,19-20,22,38H,3-4,6-7,12,16,18H2,1-2H3,(H,39,43)
InChIKeyRDWVCTWQTLVFQM-UHFFFAOYSA-N
MW626.69 g/mol
LogP6.33
Rot. Bonds12

About 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile

4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile (PubChem CID 177367982) has the molecular formula C33H33F3N10 and a molecular weight of 626.69 g/mol. Its IUPAC name is 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile
PubChem CID177367982
Molecular FormulaC33H33F3N10
Molecular Weight626.69 g/mol
Exact Mass626.28
IUPAC Name4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile
SMILESCc1ccc(-c2nncn2C)c(-c2cc(NCCCC#N)nc(-n3cc(-c4nc(CNCC5CC5)ccc4C(F)(F)F)cn3)c2)c1
InChIInChI=1S/C33H33F3N10/c1-21-5-9-26(32-44-40-20-45(32)2)27(13-21)23-14-29(39-12-4-3-11-37)43-30(15-23)46-19-24(17-41-46)31-28(33(34,35)36)10-8-25(42-31)18-38-16-22-6-7-22/h5,8-10,13-15,17,19-20,22,38H,3-4,6-7,12,16,18H2,1-2H3,(H,39,43)
InChIKeyRDWVCTWQTLVFQM-UHFFFAOYSA-N
XLogP6.33
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile with MolForge

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Related Compounds

4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 66559554
3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile
CID 66559553
4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 66559641
3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile
CID 66559643
6-(3-(aminomethyl)phenyl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71462533
2-[4-[4-(Azetidin-1-yl)-7-methylimidazo[5,1-f][1,2,4]triazin-5-yl]-2-methylpyrazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 68182240
6-[4-[1-[2-(dimethylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 71516767
US9670208, Example 317 4-(3-((4,4-difluorocyclohexyl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118217096
US10131670, Example 14
CID 134608136
US10131670, Example 21
CID 134608141
US10131670, Example 12
CID 134608175
US10131670, Example 31
CID 134608176

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile?
The IUPAC name of 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile (CID 177367982) is 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile.
What is the SMILES notation for 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile?
The canonical SMILES for 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile is Cc1ccc(-c2nncn2C)c(-c2cc(NCCCC#N)nc(-n3cc(-c4nc(CNCC5CC5)ccc4C(F)(F)F)cn3)c2)c1.
What is the InChIKey of 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile?
The InChIKey is RDWVCTWQTLVFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N10/c1-21-5-9-26(32-44-40-20-45(32)2)27(13-21)23-14-29(39-12-4-3-11-37)43-30(15-23)46-19-24(17-41-46)31-28(33(34,35)36)10-8-25(42-31)18-38-16-22-6-7-22/h5,8-10,13-15,17,19-20,22,38H,3-4,6-7,12,16,18H2,1-2H3,(H,39,43).
What are the key properties of 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile?
4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 626.69 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 177367982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).