N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

C34H32ClF5N6O6 — CID 137364959

IUPACN-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(C#N)c(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H32ClF5N6O6/c1-18(2)26(28(47)34(39,40)32(51)43-17-33(36,37)38)45-31(50)27(20-9-11-22(52-3)12-10-20)46-30(49)25(44-29(48)24-6-4-5-13-42-24)15-19-7-8-21(16-41)23(35)14-19/h4-14,18,25-27H,15,17H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t25-,26-,27-/m0/s1
InChIKeyIWYRRVBAGZHDOO-QKDODKLFSA-N
MW751.11 g/mol
LogP3.84
Rot. Bonds15

About N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 137364959) has the molecular formula C34H32ClF5N6O6 and a molecular weight of 751.11 g/mol. Its IUPAC name is N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID137364959
Molecular FormulaC34H32ClF5N6O6
Molecular Weight751.11 g/mol
Exact Mass750.20
IUPAC NameN-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(C#N)c(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H32ClF5N6O6/c1-18(2)26(28(47)34(39,40)32(51)43-17-33(36,37)38)45-31(50)27(20-9-11-22(52-3)12-10-20)46-30(49)25(44-29(48)24-6-4-5-13-42-24)15-19-7-8-21(16-41)23(35)14-19/h4-14,18,25-27H,15,17H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t25-,26-,27-/m0/s1
InChIKeyIWYRRVBAGZHDOO-QKDODKLFSA-N
XLogP3.84
TPSA179.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.11
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 137364959) is N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(C#N)c(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.
What is the InChIKey of N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is IWYRRVBAGZHDOO-QKDODKLFSA-N. The full InChI is InChI=1S/C34H32ClF5N6O6/c1-18(2)26(28(47)34(39,40)32(51)43-17-33(36,37)38)45-31(50)27(20-9-11-22(52-3)12-10-20)46-30(49)25(44-29(48)24-6-4-5-13-42-24)15-19-7-8-21(16-41)23(35)14-19/h4-14,18,25-27H,15,17H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t25-,26-,27-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 751.11 g/mol, XLogP of 3.84, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chloro-4-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137364959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).