N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C29H27F4N5O — CID 146457628

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\ccccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H27F4N5O/c1-17-11-20(8-9-24(17)30)26(19-6-7-19)35-28(39)22-13-18(15-38-10-4-3-5-25(38)34)12-21(14-22)23-16-37(2)36-27(23)29(31,32)33/h3-5,8-14,16,19,26,34H,6-7,15H2,1-2H3,(H,35,39)/b34-25+/t26-/m0/s1
InChIKeyHNXGJVLCSCJPDK-HVLUYIJBSA-N
MW537.56 g/mol
LogP5.76
Rot. Bonds7

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146457628) has the molecular formula C29H27F4N5O and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146457628
Molecular FormulaC29H27F4N5O
Molecular Weight537.56 g/mol
Exact Mass537.22
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\ccccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H27F4N5O/c1-17-11-20(8-9-24(17)30)26(19-6-7-19)35-28(39)22-13-18(15-38-10-4-3-5-25(38)34)12-21(14-22)23-16-37(2)36-27(23)29(31,32)33/h3-5,8-14,16,19,26,34H,6-7,15H2,1-2H3,(H,35,39)/b34-25+/t26-/m0/s1
InChIKeyHNXGJVLCSCJPDK-HVLUYIJBSA-N
XLogP5.76
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 155557232
CID 155557232
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 118408862
N-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 145962997
US10807959, Example 107
CID 146388304
US10807959, Example 106
CID 146388344
US10807959, Example 105
CID 146388357
US10807959, Example 109
CID 146388358
US10844044, Example 197
CID 146455700
US10844044, Example 322
CID 146455704
US10844044, Example 350
CID 146455706
US10844044, Example 295
CID 146455714
US10844044, Example 123
CID 146455728

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146457628) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\ccccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is HNXGJVLCSCJPDK-HVLUYIJBSA-N. The full InChI is InChI=1S/C29H27F4N5O/c1-17-11-20(8-9-24(17)30)26(19-6-7-19)35-28(39)22-13-18(15-38-10-4-3-5-25(38)34)12-21(14-22)23-16-37(2)36-27(23)29(31,32)33/h3-5,8-14,16,19,26,34H,6-7,15H2,1-2H3,(H,35,39)/b34-25+/t26-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 537.56 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146457628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).