(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide

C31H30ClF5N4O5 — CID 137365803

IUPAC(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccnc2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C31H30ClF5N4O5/c1-17(2)24(26(42)31(35,36)37)40-28(44)25(19-10-12-20(46-3)13-11-19)41-27(43)23(15-18-7-6-14-38-16-18)39-29(45)30(33,34)21-8-4-5-9-22(21)32/h4-14,16-17,23-25H,15H2,1-3H3,(H,39,45)(H,40,44)(H,41,43)/t23-,24-,25-/m0/s1
InChIKeyPOWJGIRBDDVCIX-SDHOMARFSA-N
MW669.05 g/mol
LogP4.69
Rot. Bonds13

About (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide

(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide (PubChem CID 137365803) has the molecular formula C31H30ClF5N4O5 and a molecular weight of 669.05 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide
PubChem CID137365803
Molecular FormulaC31H30ClF5N4O5
Molecular Weight669.05 g/mol
Exact Mass668.18
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccnc2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C31H30ClF5N4O5/c1-17(2)24(26(42)31(35,36)37)40-28(44)25(19-10-12-20(46-3)13-11-19)41-27(43)23(15-18-7-6-14-38-16-18)39-29(45)30(33,34)21-8-4-5-9-22(21)32/h4-14,16-17,23-25H,15H2,1-3H3,(H,39,45)(H,40,44)(H,41,43)/t23-,24-,25-/m0/s1
InChIKeyPOWJGIRBDDVCIX-SDHOMARFSA-N
XLogP4.69
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.05
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide with MolForge

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Related Compounds

N'-(6-chloro-3-pyridinyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 117948155
picolinoyl-Phe(3-Cl)-nTyr(Me)-Gly(cBu)-Unk
CID 137364836
picolinoyl-Phe(3-F)-nTyr(Me)-Val-Unk
CID 137364849
US11059858, Example 18
CID 137364959
US11014963, Example 216
CID 137365700
US10865182, Example 8
CID 138618622
US10710967, Example 45
CID 155883269
(2Z)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)formamido]-N-[(pyridin-4-yl)methyl]prop-2-enamide
CID 1954752
N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride
CID 12006233
N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride
CID 15945115
(4-(6-chloropyridin-3-yl)-4-phenylpiperidin-1-yl)((1R,4R)-4-((R)-1-(4-methoxyphenyl)ethylamino)-2,2-dimethylcyclohexyl)methanone
CID 45270136
[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
CID 52941482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide (CID 137365803) is (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cccnc2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide?
The InChIKey is POWJGIRBDDVCIX-SDHOMARFSA-N. The full InChI is InChI=1S/C31H30ClF5N4O5/c1-17(2)24(26(42)31(35,36)37)40-28(44)25(19-10-12-20(46-3)13-11-19)41-27(43)23(15-18-7-6-14-38-16-18)39-29(45)30(33,34)21-8-4-5-9-22(21)32/h4-14,16-17,23-25H,15H2,1-3H3,(H,39,45)(H,40,44)(H,41,43)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide?
(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide has a molecular weight of 669.05 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 137365803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).