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

C27H27F4N7O2 — CID 146457359

IUPACN-[(S)-cyclopropyl-(5-fluoro-4-methoxy-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(OC)c(F)cn2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C27H27F4N7O2/c1-36-6-7-38(26(36)32)13-15-8-17(19-14-37(2)35-24(19)27(29,30)31)10-18(9-15)25(39)34-23(16-4-5-16)21-11-22(40-3)20(28)12-33-21/h6-12,14,16,23,32H,4-5,13H2,1-3H3,(H,34,39)/b32-26+/t23-/m0/s1
InChIKeyJTMFUPYUNBGDPN-IENMMRBYSA-N
MW557.55 g/mol
LogP4.20
Rot. Bonds8

About N-[(S)-cyclopropyl-(5-fluoro-4-methoxy-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-methoxy-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146457359) has the molecular formula C27H27F4N7O2 and a molecular weight of 557.55 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(5-fluoro-4-methoxy-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-methoxy-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146457359
Molecular FormulaC27H27F4N7O2
Molecular Weight557.55 g/mol
Exact Mass557.22
IUPAC NameN-[(S)-cyclopropyl-(5-fluoro-4-methoxy-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(OC)c(F)cn2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C27H27F4N7O2/c1-36-6-7-38(26(36)32)13-15-8-17(19-14-37(2)35-24(19)27(29,30)31)10-18(9-15)25(39)34-23(16-4-5-16)21-11-22(40-3)20(28)12-33-21/h6-12,14,16,23,32H,4-5,13H2,1-3H3,(H,34,39)/b32-26+/t23-/m0/s1
InChIKeyJTMFUPYUNBGDPN-IENMMRBYSA-N
XLogP4.20
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(S)-cyclopropyl-(4-methoxypyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153572492
2-[(R)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 168268943
2-[(R)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 168285249
US10807959, Example 46
CID 146370721
US10807959, Example 11
CID 146370732
US10807959, Example 48
CID 146370761
US10807959, Example 47
CID 146370777
US10807959, Example 49
CID 146371094
US10844044, Example 304
CID 146455711
US10844044, Example 127
CID 146455719
US10844044, Example 209
CID 146455739
US10844044, Example 97
CID 146455873

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(5-fluoro-4-methoxy-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-methoxy-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146457359) is N-[(S)-cyclopropyl-(5-fluoro-4-methoxy-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-methoxy-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-methoxy-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(OC)c(F)cn2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(5-fluoro-4-methoxy-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is JTMFUPYUNBGDPN-IENMMRBYSA-N. The full InChI is InChI=1S/C27H27F4N7O2/c1-36-6-7-38(26(36)32)13-15-8-17(19-14-37(2)35-24(19)27(29,30)31)10-18(9-15)25(39)34-23(16-4-5-16)21-11-22(40-3)20(28)12-33-21/h6-12,14,16,23,32H,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-methoxy-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-methoxy-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 557.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(5-fluoro-4-methoxy-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 146457359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).