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

C31H31F4N5O2 — CID 146456898

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\ccccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C31H31F4N5O2/c1-4-42-28-22(24-17-39(3)38-29(24)31(33,34)35)14-19(16-40-12-6-5-7-26(40)36)15-23(28)30(41)37-27(20-8-9-20)21-10-11-25(32)18(2)13-21/h5-7,10-15,17,20,27,36H,4,8-9,16H2,1-3H3,(H,37,41)/b36-26+/t27-/m0/s1
InChIKeyNXOBTXPUNSOYEU-SDMNDUINSA-N
MW581.61 g/mol
LogP6.16
Rot. Bonds9

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456898) has the molecular formula C31H31F4N5O2 and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146456898
Molecular FormulaC31H31F4N5O2
Molecular Weight581.61 g/mol
Exact Mass581.24
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\ccccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C31H31F4N5O2/c1-4-42-28-22(24-17-39(3)38-29(24)31(33,34)35)14-19(16-40-12-6-5-7-26(40)36)15-23(28)30(41)37-27(20-8-9-20)21-10-11-25(32)18(2)13-21/h5-7,10-15,17,20,27,36H,4,8-9,16H2,1-3H3,(H,37,41)/b36-26+/t27-/m0/s1
InChIKeyNXOBTXPUNSOYEU-SDMNDUINSA-N
XLogP6.16
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-methylpyrazol-3-yl)-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 44583349
5-(1-Methylpyrazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132041675
(3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119708
US10844044, Example 304
CID 146455711
US10844044, Example 209
CID 146455739
US10844044, Example 339
CID 146455877
US10844044, Example 207
CID 146456047
US10844044, Example 327
CID 146456255
US10844044, Example 303
CID 146456294
US10844044, Example 328
CID 146456345
US10844044, Example 302
CID 146456664
US10844044, Example 210
CID 146456771

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456898) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\ccccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is NXOBTXPUNSOYEU-SDMNDUINSA-N. The full InChI is InChI=1S/C31H31F4N5O2/c1-4-42-28-22(24-17-39(3)38-29(24)31(33,34)35)14-19(16-40-12-6-5-7-26(40)36)15-23(28)30(41)37-27(20-8-9-20)21-10-11-25(32)18(2)13-21/h5-7,10-15,17,20,27,36H,4,8-9,16H2,1-3H3,(H,37,41)/b36-26+/t27-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 581.61 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-1-pyridinyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).