N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide

C31H33ClF3N5O5 — CID 176972586

IUPACN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
SMILESCCOc1cc(-c2c(F)cc(Cl)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNC[C@H](C)OC)cn(C3CC3)c2=O)n1
InChIInChI=1S/C31H33ClF3N5O5/c1-4-45-26-9-19(27-22(10-20(32)11-24(27)33)29(42)39-15-31(34,35)16-39)8-25(37-26)38-28(41)23-7-18(13-36-12-17(2)44-3)14-40(30(23)43)21-5-6-21/h7-11,14,17,21,36H,4-6,12-13,15-16H2,1-3H3,(H,37,38,41)/t17-/m0/s1
InChIKeyCFLJZZLAJILORG-KRWDZBQOSA-N
MW648.08 g/mol
LogP4.90
Rot. Bonds12

About N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 176972586) has the molecular formula C31H33ClF3N5O5 and a molecular weight of 648.08 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
PubChem CID176972586
Molecular FormulaC31H33ClF3N5O5
Molecular Weight648.08 g/mol
Exact Mass647.21
IUPAC NameN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
SMILESCCOc1cc(-c2c(F)cc(Cl)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNC[C@H](C)OC)cn(C3CC3)c2=O)n1
InChIInChI=1S/C31H33ClF3N5O5/c1-4-45-26-9-19(27-22(10-20(32)11-24(27)33)29(42)39-15-31(34,35)16-39)8-25(37-26)38-28(41)23-7-18(13-36-12-17(2)44-3)14-40(30(23)43)21-5-6-21/h7-11,14,17,21,36H,4-6,12-13,15-16H2,1-3H3,(H,37,38,41)/t17-/m0/s1
InChIKeyCFLJZZLAJILORG-KRWDZBQOSA-N
XLogP4.90
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.08
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide
CID 176972368
N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
CID 176972379
1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide
CID 176972333
1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
CID 176972395
1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane
CID 176972474
N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen
CID 176972679
1-cyclopropyl-N-[4-[4-(difluoromethoxy)-2-(3-fluoroazetidine-1-carbonyl)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide
CID 176972413
N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine
CID 176972606
N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(dimethylamino)-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide
CID 176972480
N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide
CID 176972612
N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen
CID 176972407
N-[4-[4-chloro-2-[(3,3-difluoroazetidin-1-yl)-hydroxymethyl]-5-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-5-[[[(1S)-1-cyclobutylethyl]amino]methyl]-1-cyclopropyl-2-oxopyridine-3-carboxamide
CID 176972667

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide (CID 176972586) is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide is CCOc1cc(-c2c(F)cc(Cl)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNC[C@H](C)OC)cn(C3CC3)c2=O)n1.
What is the InChIKey of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is CFLJZZLAJILORG-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H33ClF3N5O5/c1-4-45-26-9-19(27-22(10-20(32)11-24(27)33)29(42)39-15-31(34,35)16-39)8-25(37-26)38-28(41)23-7-18(13-36-12-17(2)44-3)14-40(30(23)43)21-5-6-21/h7-11,14,17,21,36H,4-6,12-13,15-16H2,1-3H3,(H,37,38,41)/t17-/m0/s1.
What are the key properties of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?
N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 648.08 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).