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

C29H29F4N5OS — CID 146455704

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\sccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H29F4N5OS/c1-16(2)38-15-23(26(36-38)29(31,32)33)21-11-18(14-37-8-9-40-28(37)34)12-22(13-21)27(39)35-25(19-4-5-19)20-6-7-24(30)17(3)10-20/h6-13,15-16,19,25,34H,4-5,14H2,1-3H3,(H,35,39)/b34-28-/t25-/m0/s1
InChIKeyABTVJLKMUOHSNJ-MFZCXYBYSA-N
MW571.64 g/mol
LogP6.87
Rot. Bonds8

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455704) has the molecular formula C29H29F4N5OS and a molecular weight of 571.64 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455704
Molecular FormulaC29H29F4N5OS
Molecular Weight571.64 g/mol
Exact Mass571.20
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\sccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H29F4N5OS/c1-16(2)38-15-23(26(36-38)29(31,32)33)21-11-18(14-37-8-9-40-28(37)34)12-22(13-21)27(39)35-25(19-4-5-19)20-6-7-24(30)17(3)10-20/h6-13,15-16,19,25,34H,4-5,14H2,1-3H3,(H,35,39)/b34-28-/t25-/m0/s1
InChIKeyABTVJLKMUOHSNJ-MFZCXYBYSA-N
XLogP6.87
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455704) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\sccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is ABTVJLKMUOHSNJ-MFZCXYBYSA-N. The full InChI is InChI=1S/C29H29F4N5OS/c1-16(2)38-15-23(26(36-38)29(31,32)33)21-11-18(14-37-8-9-40-28(37)34)12-22(13-21)27(39)35-25(19-4-5-19)20-6-7-24(30)17(3)10-20/h6-13,15-16,19,25,34H,4-5,14H2,1-3H3,(H,35,39)/b34-28-/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 571.64 g/mol, XLogP of 6.87, 8 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]-3-[(2-imino-1,3-thiazol-3-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).