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

C29H26F5N5O — CID 146455948

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\c(F)cccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H26F5N5O/c1-16-10-19(7-8-23(16)30)25(18-5-6-18)36-28(40)21-12-17(14-39-9-3-4-24(31)27(39)35)11-20(13-21)22-15-38(2)37-26(22)29(32,33)34/h3-4,7-13,15,18,25,35H,5-6,14H2,1-2H3,(H,36,40)/b35-27+/t25-/m0/s1
InChIKeyCIKKRXNFSNBVPK-LNNNVALMSA-N
MW555.55 g/mol
LogP5.90
Rot. Bonds7

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455948) has the molecular formula C29H26F5N5O and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-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-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455948
Molecular FormulaC29H26F5N5O
Molecular Weight555.55 g/mol
Exact Mass555.21
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\c(F)cccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H26F5N5O/c1-16-10-19(7-8-23(16)30)25(18-5-6-18)36-28(40)21-12-17(14-39-9-3-4-24(31)27(39)35)11-20(13-21)22-15-38(2)37-26(22)29(32,33)34/h3-4,7-13,15,18,25,35H,5-6,14H2,1-2H3,(H,36,40)/b35-27+/t25-/m0/s1
InChIKeyCIKKRXNFSNBVPK-LNNNVALMSA-N
XLogP5.90
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-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-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455948) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-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-[(3-fluoro-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-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\c(F)cccn1Cc1cc(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-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is CIKKRXNFSNBVPK-LNNNVALMSA-N. The full InChI is InChI=1S/C29H26F5N5O/c1-16-10-19(7-8-23(16)30)25(18-5-6-18)36-28(40)21-12-17(14-39-9-3-4-24(31)27(39)35)11-20(13-21)22-15-38(2)37-26(22)29(32,33)34/h3-4,7-13,15,18,25,35H,5-6,14H2,1-2H3,(H,36,40)/b35-27+/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 555.55 g/mol, XLogP of 5.90, 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-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).