5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide

C27H23F4N5O3 — CID 118393578

IUPAC5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cnc(-c2ccccc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C27H23F4N5O3/c1-15(14-37)33-25(38)17-10-23(24(32-13-17)16-6-4-3-5-7-16)34-26(39)19-11-18(22-8-9-36(2)35-22)20(12-21(19)28)27(29,30)31/h3-13,15,37H,14H2,1-2H3,(H,33,38)(H,34,39)/t15-/m0/s1
InChIKeyTUVKHJJOKKVQQH-HNNXBMFYSA-N
MW541.51 g/mol
LogP4.67
Rot. Bonds7

About 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide

5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide (PubChem CID 118393578) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide
PubChem CID118393578
Molecular FormulaC27H23F4N5O3
Molecular Weight541.51 g/mol
Exact Mass541.17
IUPAC Name5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cnc(-c2ccccc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C27H23F4N5O3/c1-15(14-37)33-25(38)17-10-23(24(32-13-17)16-6-4-3-5-7-16)34-26(39)19-11-18(22-8-9-36(2)35-22)20(12-21(19)28)27(29,30)31/h3-13,15,37H,14H2,1-2H3,(H,33,38)(H,34,39)/t15-/m0/s1
InChIKeyTUVKHJJOKKVQQH-HNNXBMFYSA-N
XLogP4.67
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 49837887
Jak-IN-3
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5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
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1-(4-fluorophenyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxylic acid 3-trifluoromethyl-benzylamide
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CID 58138868
N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
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1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937642
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937652
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrazolo[4,3-b]pyridine-3-carboxamide
CID 117937675
US10072005, Example 57
CID 117973700

Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide?
The IUPAC name of 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide (CID 118393578) is 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide?
The canonical SMILES for 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide is C[C@@H](CO)NC(=O)c1cnc(-c2ccccc2)c(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1.
What is the InChIKey of 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide?
The InChIKey is TUVKHJJOKKVQQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c1-15(14-37)33-25(38)17-10-23(24(32-13-17)16-6-4-3-5-7-16)34-26(39)19-11-18(22-8-9-36(2)35-22)20(12-21(19)28)27(29,30)31/h3-13,15,37H,14H2,1-2H3,(H,33,38)(H,34,39)/t15-/m0/s1.
What are the key properties of 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide?
5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-6-phenylpyridine-3-carboxamide is sourced from PubChem (CID 118393578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).