N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide

C29H27ClF2N4O3 — CID 176972369

IUPACN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide
SMILESCCc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1
InChIInChI=1S/C29H27ClF2N4O3/c1-2-16-9-23(28(39)36(13-16)20-6-7-20)26(37)34-25-11-18(10-24(33-25)17-3-4-17)21-8-5-19(30)12-22(21)27(38)35-14-29(31,32)15-35/h5,8-13,17,20H,2-4,6-7,14-15H2,1H3,(H,33,34,37)
InChIKeyMXULZIPTQWTCTG-UHFFFAOYSA-N
MW553.01 g/mol
LogP5.68
Rot. Bonds7

About N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide (PubChem CID 176972369) has the molecular formula C29H27ClF2N4O3 and a molecular weight of 553.01 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide
PubChem CID176972369
Molecular FormulaC29H27ClF2N4O3
Molecular Weight553.01 g/mol
Exact Mass552.17
IUPAC NameN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide
SMILESCCc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1
InChIInChI=1S/C29H27ClF2N4O3/c1-2-16-9-23(28(39)36(13-16)20-6-7-20)26(37)34-25-11-18(10-24(33-25)17-3-4-17)21-8-5-19(30)12-22(21)27(38)35-14-29(31,32)15-35/h5,8-13,17,20H,2-4,6-7,14-15H2,1H3,(H,33,34,37)
InChIKeyMXULZIPTQWTCTG-UHFFFAOYSA-N
XLogP5.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide (CID 176972369) is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide is CCc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1.
What is the InChIKey of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide?
The InChIKey is MXULZIPTQWTCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N4O3/c1-2-16-9-23(28(39)36(13-16)20-6-7-20)26(37)34-25-11-18(10-24(33-25)17-3-4-17)21-8-5-19(30)12-22(21)27(38)35-14-29(31,32)15-35/h5,8-13,17,20H,2-4,6-7,14-15H2,1H3,(H,33,34,37).
What are the key properties of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide?
N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide has a molecular weight of 553.01 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-ethyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).