N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

About N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 175495743) has the molecular formula C28H23ClF2N4O5 and a molecular weight of 568.96 g/mol. Its IUPAC name is N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID	175495743
Molecular Formula	C28H23ClF2N4O5
Molecular Weight	568.96 g/mol
Exact Mass	568.13
IUPAC Name	N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILES	O=C(Nc1ccc(-c2ccc(OC(F)(F)Cl)cc2)cc1)c1cnc(N2CC[C@@H](O)C2)c(NC(=O)c2ccco2)c1
InChI	InChI=1S/C28H23ClF2N4O5/c29-28(30,31)40-22-9-5-18(6-10-22)17-3-7-20(8-4-17)33-26(37)19-14-23(34-27(38)24-2-1-13-39-24)25(32-15-19)35-12-11-21(36)16-35/h1-10,13-15,21,36H,11-12,16H2,(H,33,37)(H,34,38)/t21-/m1/s1
InChIKey	GCPUWNWDPJNXOC-OAQYLSRUSA-N
XLogP	5.59
TPSA	116.93 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 175495743) is N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(-c2ccc(OC(F)(F)Cl)cc2)cc1)c1cnc(N2CC[C@@H](O)C2)c(NC(=O)c2ccco2)c1.

What is the InChIKey of N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is GCPUWNWDPJNXOC-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H23ClF2N4O5/c29-28(30,31)40-22-9-5-18(6-10-22)17-3-7-20(8-4-17)33-26(37)19-14-23(34-27(38)24-2-1-13-39-24)25(32-15-19)35-12-11-21(36)16-35/h1-10,13-15,21,36H,11-12,16H2,(H,33,37)(H,34,38)/t21-/m1/s1.

What are the key properties of N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 568.96 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-5-(furan-2-carbonylamino)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 175495743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).