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

C26H24F4N6O2 — CID 146456166

IUPACN-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2cc(C)c(F)cn2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C26H24F4N6O2/c1-14-7-21(32-11-20(14)27)22(16-3-4-16)33-24(37)18-9-15(12-36-5-6-38-25(36)31)8-17(10-18)19-13-35(2)34-23(19)26(28,29)30/h5-11,13,16,22,31H,3-4,12H2,1-2H3,(H,33,37)/b31-25-/t22-/m0/s1
InChIKeyDPJQFJQSHYISES-NGNZEAJZSA-N
MW528.51 g/mol
LogP4.75
Rot. Bonds7

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

N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456166) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-1,3-oxazol-3-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-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146456166
Molecular FormulaC26H24F4N6O2
Molecular Weight528.51 g/mol
Exact Mass528.19
IUPAC NameN-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2cc(C)c(F)cn2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C26H24F4N6O2/c1-14-7-21(32-11-20(14)27)22(16-3-4-16)33-24(37)18-9-15(12-36-5-6-38-25(36)31)8-17(10-18)19-13-35(2)34-23(19)26(28,29)30/h5-11,13,16,22,31H,3-4,12H2,1-2H3,(H,33,37)/b31-25-/t22-/m0/s1
InChIKeyDPJQFJQSHYISES-NGNZEAJZSA-N
XLogP4.75
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 54.75
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-1,3-oxazol-3-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-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456166) is N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-1,3-oxazol-3-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-1,3-oxazol-3-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-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\occn1Cc1cc(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-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is DPJQFJQSHYISES-NGNZEAJZSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-14-7-21(32-11-20(14)27)22(16-3-4-16)33-24(37)18-9-15(12-36-5-6-38-25(36)31)8-17(10-18)19-13-35(2)34-23(19)26(28,29)30/h5-11,13,16,22,31H,3-4,12H2,1-2H3,(H,33,37)/b31-25-/t22-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 528.51 g/mol, XLogP of 4.75, 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-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).