N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide

C39H37ClF5N5O6 — CID 137365703

IUPACN-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(NC(=O)C(Cc2ccc(CNC(=O)c3ccccn3)cc2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C39H37ClF5N5O6/c1-22(2)31(33(51)39(43,44)45)49-36(54)32(25-14-16-28(56-3)17-15-25)50-35(53)30(48-37(55)38(41,42)26-7-6-8-27(40)20-26)19-23-10-12-24(13-11-23)21-47-34(52)29-9-4-5-18-46-29/h4-18,20,22,30-32H,19,21H2,1-3H3,(H,47,52)(H,48,55)(H,49,54)(H,50,53)
InChIKeyHKAWLGDJDPBRRQ-UHFFFAOYSA-N
MW802.20 g/mol
LogP5.62
Rot. Bonds16

About N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide

N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide (PubChem CID 137365703) has the molecular formula C39H37ClF5N5O6 and a molecular weight of 802.20 g/mol. Its IUPAC name is N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide
PubChem CID137365703
Molecular FormulaC39H37ClF5N5O6
Molecular Weight802.20 g/mol
Exact Mass801.24
IUPAC NameN-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(NC(=O)C(Cc2ccc(CNC(=O)c3ccccn3)cc2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C39H37ClF5N5O6/c1-22(2)31(33(51)39(43,44)45)49-36(54)32(25-14-16-28(56-3)17-15-25)50-35(53)30(48-37(55)38(41,42)26-7-6-8-27(40)20-26)19-23-10-12-24(13-11-23)21-47-34(52)29-9-4-5-18-46-29/h4-18,20,22,30-32H,19,21H2,1-3H3,(H,47,52)(H,48,55)(H,49,54)(H,50,53)
InChIKeyHKAWLGDJDPBRRQ-UHFFFAOYSA-N
XLogP5.62
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.20
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide (CID 137365703) is N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide is COc1ccc(C(NC(=O)C(Cc2ccc(CNC(=O)c3ccccn3)cc2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide?
The InChIKey is HKAWLGDJDPBRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF5N5O6/c1-22(2)31(33(51)39(43,44)45)49-36(54)32(25-14-16-28(56-3)17-15-25)50-35(53)30(48-37(55)38(41,42)26-7-6-8-27(40)20-26)19-23-10-12-24(13-11-23)21-47-34(52)29-9-4-5-18-46-29/h4-18,20,22,30-32H,19,21H2,1-3H3,(H,47,52)(H,48,55)(H,49,54)(H,50,53).
What are the key properties of N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide?
N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 802.20 g/mol, XLogP of 5.62, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 137365703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).