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

C34H37ClF3N5O3 — CID 176972667

IUPACN-[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
SMILESC[C@H](NCc1cc(C(=O)Nc2cc(-c3cc(F)c(Cl)cc3C(O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1)C1CCC1
InChIInChI=1S/C34H37ClF3N5O3/c1-18(20-3-2-4-20)39-14-19-9-26(33(46)43(15-19)23-7-8-23)31(44)41-30-11-22(10-29(40-30)21-5-6-21)24-13-28(36)27(35)12-25(24)32(45)42-16-34(37,38)17-42/h9-13,15,18,20-21,23,32,39,45H,2-8,14,16-17H2,1H3,(H,40,41,44)/t18-,32?/m0/s1
InChIKeyHFGFZVVKSDXFCA-DVYMHAMMSA-N
MW656.15 g/mol
LogP6.39
Rot. Bonds11

About 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

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 (PubChem CID 176972667) has the molecular formula C34H37ClF3N5O3 and a molecular weight of 656.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176972667
Molecular FormulaC34H37ClF3N5O3
Molecular Weight656.15 g/mol
Exact Mass655.25
IUPAC NameN-[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
SMILESC[C@H](NCc1cc(C(=O)Nc2cc(-c3cc(F)c(Cl)cc3C(O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1)C1CCC1
InChIInChI=1S/C34H37ClF3N5O3/c1-18(20-3-2-4-20)39-14-19-9-26(33(46)43(15-19)23-7-8-23)31(44)41-30-11-22(10-29(40-30)21-5-6-21)24-13-28(36)27(35)12-25(24)32(45)42-16-34(37,38)17-42/h9-13,15,18,20-21,23,32,39,45H,2-8,14,16-17H2,1H3,(H,40,41,44)/t18-,32?/m0/s1
InChIKeyHFGFZVVKSDXFCA-DVYMHAMMSA-N
XLogP6.39
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.15
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NCc1cc(C(=O)Nc2cc(-c3cc(F)c(Cl)cc3C(O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1)C1CCC1.
What is the InChIKey of 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?
The InChIKey is HFGFZVVKSDXFCA-DVYMHAMMSA-N. The full InChI is InChI=1S/C34H37ClF3N5O3/c1-18(20-3-2-4-20)39-14-19-9-26(33(46)43(15-19)23-7-8-23)31(44)41-30-11-22(10-29(40-30)21-5-6-21)24-13-28(36)27(35)12-25(24)32(45)42-16-34(37,38)17-42/h9-13,15,18,20-21,23,32,39,45H,2-8,14,16-17H2,1H3,(H,40,41,44)/t18-,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 656.15 g/mol, XLogP of 6.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176972667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).