N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide

C27H24ClF2N5O4 — CID 166662301

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2cnc3c(c2)C(=O)N(C2CC2)C3)c1
InChIInChI=1S/C27H24ClF2N5O4/c28-27(29,30)39-20-5-1-18(2-6-20)33-25(37)17-8-21(24(32-10-17)34-11-15(12-34)14-36)16-7-22-23(31-9-16)13-35(26(22)38)19-3-4-19/h1-2,5-10,15,19,36H,3-4,11-14H2,(H,33,37)
InChIKeyQQKSPWKEYCNBFF-UHFFFAOYSA-N
MW555.97 g/mol
LogP4.11
Rot. Bonds8

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide (PubChem CID 166662301) has the molecular formula C27H24ClF2N5O4 and a molecular weight of 555.97 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide
PubChem CID166662301
Molecular FormulaC27H24ClF2N5O4
Molecular Weight555.97 g/mol
Exact Mass555.15
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2cnc3c(c2)C(=O)N(C2CC2)C3)c1
InChIInChI=1S/C27H24ClF2N5O4/c28-27(29,30)39-20-5-1-18(2-6-20)33-25(37)17-8-21(24(32-10-17)34-11-15(12-34)14-36)16-7-22-23(31-9-16)13-35(26(22)38)19-3-4-19/h1-2,5-10,15,19,36H,3-4,11-14H2,(H,33,37)
InChIKeyQQKSPWKEYCNBFF-UHFFFAOYSA-N
XLogP4.11
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.97
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide (CID 166662301) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC(CO)C2)c(-c2cnc3c(c2)C(=O)N(C2CC2)C3)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide?
The InChIKey is QQKSPWKEYCNBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5O4/c28-27(29,30)39-20-5-1-18(2-6-20)33-25(37)17-8-21(24(32-10-17)34-11-15(12-34)14-36)16-7-22-23(31-9-16)13-35(26(22)38)19-3-4-19/h1-2,5-10,15,19,36H,3-4,11-14H2,(H,33,37).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide has a molecular weight of 555.97 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)-6-[3-(hydroxymethyl)azetidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166662301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).