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

C27H27F4N7O — CID 146456155

IUPACN-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2cc(C)c(F)cn2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C27H27F4N7O/c1-15-8-22(33-12-21(15)28)23(17-4-5-17)34-25(39)19-10-16(13-38-7-6-36(2)26(38)32)9-18(11-19)20-14-37(3)35-24(20)27(29,30)31/h6-12,14,17,23,32H,4-5,13H2,1-3H3,(H,34,39)/b32-26+/t23-/m0/s1
InChIKeyRWNNXLKTNWWOCP-IENMMRBYSA-N
MW541.55 g/mol
LogP4.50
Rot. Bonds7

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

N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456155) has the molecular formula C27H27F4N7O and a molecular weight of 541.55 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-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-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146456155
Molecular FormulaC27H27F4N7O
Molecular Weight541.55 g/mol
Exact Mass541.22
IUPAC NameN-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2cc(C)c(F)cn2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C27H27F4N7O/c1-15-8-22(33-12-21(15)28)23(17-4-5-17)34-25(39)19-10-16(13-38-7-6-36(2)26(38)32)9-18(11-19)20-14-37(3)35-24(20)27(29,30)31/h6-12,14,17,23,32H,4-5,13H2,1-3H3,(H,34,39)/b32-26+/t23-/m0/s1
InChIKeyRWNNXLKTNWWOCP-IENMMRBYSA-N
XLogP4.50
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 54.50
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-[(2-imino-3-methylimidazol-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-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456155) is N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-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-[(2-imino-3-methylimidazol-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-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2cc(C)c(F)cn2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is RWNNXLKTNWWOCP-IENMMRBYSA-N. The full InChI is InChI=1S/C27H27F4N7O/c1-15-8-22(33-12-21(15)28)23(17-4-5-17)34-25(39)19-10-16(13-38-7-6-36(2)26(38)32)9-18(11-19)20-14-37(3)35-24(20)27(29,30)31/h6-12,14,17,23,32H,4-5,13H2,1-3H3,(H,34,39)/b32-26+/t23-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 541.55 g/mol, XLogP of 4.50, 7 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-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).