N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide

C23H19ClF2N4O4 — CID 121474334

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide
SMILESC#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)[nH]1
InChIInChI=1S/C23H19ClF2N4O4/c1-2-14-5-8-18(28-14)17-9-13(10-27-21(17)30-11-19(31)20(32)12-30)22(33)29-15-3-6-16(7-4-15)34-23(24,25)26/h1,3-10,19-20,28,31-32H,11-12H2,(H,29,33)/t19-,20-/m0/s1
InChIKeyVCWXAYPUVVOJBV-PMACEKPBSA-N
MW488.88 g/mol
LogP3.02
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide (PubChem CID 121474334) has the molecular formula C23H19ClF2N4O4 and a molecular weight of 488.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide
PubChem CID121474334
Molecular FormulaC23H19ClF2N4O4
Molecular Weight488.88 g/mol
Exact Mass488.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide
SMILESC#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)[nH]1
InChIInChI=1S/C23H19ClF2N4O4/c1-2-14-5-8-18(28-14)17-9-13(10-27-21(17)30-11-19(31)20(32)12-30)22(33)29-15-3-6-16(7-4-15)34-23(24,25)26/h1,3-10,19-20,28,31-32H,11-12H2,(H,29,33)/t19-,20-/m0/s1
InChIKeyVCWXAYPUVVOJBV-PMACEKPBSA-N
XLogP3.02
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide (CID 121474334) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide is C#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)[nH]1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide?
The InChIKey is VCWXAYPUVVOJBV-PMACEKPBSA-N. The full InChI is InChI=1S/C23H19ClF2N4O4/c1-2-14-5-8-18(28-14)17-9-13(10-27-21(17)30-11-19(31)20(32)12-30)22(33)29-15-3-6-16(7-4-15)34-23(24,25)26/h1,3-10,19-20,28,31-32H,11-12H2,(H,29,33)/t19-,20-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide has a molecular weight of 488.88 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-ethynyl-1H-pyrrol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121474334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).