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

C29H29F4N7O — CID 146457700

IUPACN-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1/n(Cc2cc(C(=O)N[C@H](c3cc(C)c(F)cn3)C3CC3)cc(-c3cn(C)nc3C(F)(F)F)c2)ccn1C1CC1
InChIInChI=1S/C29H29F4N7O/c1-16-9-24(35-13-23(16)30)25(18-3-4-18)36-27(41)20-11-17(14-39-7-8-40(28(39)34)21-5-6-21)10-19(12-20)22-15-38(2)37-26(22)29(31,32)33/h7-13,15,18,21,25,34H,3-6,14H2,1-2H3,(H,36,41)/b34-28-/t25-/m0/s1
InChIKeyVESLYKRFMKRVBD-MFZCXYBYSA-N
MW567.59 g/mol
LogP5.30
Rot. Bonds8

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

N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146457700) has the molecular formula C29H29F4N7O and a molecular weight of 567.59 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146457700
Molecular FormulaC29H29F4N7O
Molecular Weight567.59 g/mol
Exact Mass567.24
IUPAC NameN-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1/n(Cc2cc(C(=O)N[C@H](c3cc(C)c(F)cn3)C3CC3)cc(-c3cn(C)nc3C(F)(F)F)c2)ccn1C1CC1
InChIInChI=1S/C29H29F4N7O/c1-16-9-24(35-13-23(16)30)25(18-3-4-18)36-27(41)20-11-17(14-39-7-8-40(28(39)34)21-5-6-21)10-19(12-20)22-15-38(2)37-26(22)29(31,32)33/h7-13,15,18,21,25,34H,3-6,14H2,1-2H3,(H,36,41)/b34-28-/t25-/m0/s1
InChIKeyVESLYKRFMKRVBD-MFZCXYBYSA-N
XLogP5.30
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146457700) is N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1/n(Cc2cc(C(=O)N[C@H](c3cc(C)c(F)cn3)C3CC3)cc(-c3cn(C)nc3C(F)(F)F)c2)ccn1C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is VESLYKRFMKRVBD-MFZCXYBYSA-N. The full InChI is InChI=1S/C29H29F4N7O/c1-16-9-24(35-13-23(16)30)25(18-3-4-18)36-27(41)20-11-17(14-39-7-8-40(28(39)34)21-5-6-21)10-19(12-20)22-15-38(2)37-26(22)29(31,32)33/h7-13,15,18,21,25,34H,3-6,14H2,1-2H3,(H,36,41)/b34-28-/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 567.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146457700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).