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

C22H18ClF2IN4O3 — CID 134288411

IUPAC5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)I)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(Cl)c2)c1
InChIInChI=1S/C22H18ClF2IN4O3/c23-15-7-13(9-27-11-15)19-8-14(10-28-20(19)30-6-5-17(31)12-30)21(32)29-16-1-3-18(4-2-16)33-22(24,25)26/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/m1/s1
InChIKeyHUZSYJIUVBJGTM-QGZVFWFLSA-N
MW586.76 g/mol
LogP4.98
Rot. Bonds6

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

5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 134288411) has the molecular formula C22H18ClF2IN4O3 and a molecular weight of 586.76 g/mol. Its IUPAC name is 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID134288411
Molecular FormulaC22H18ClF2IN4O3
Molecular Weight586.76 g/mol
Exact Mass586.01
IUPAC Name5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)I)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(Cl)c2)c1
InChIInChI=1S/C22H18ClF2IN4O3/c23-15-7-13(9-27-11-15)19-8-14(10-28-20(19)30-6-5-17(31)12-30)21(32)29-16-1-3-18(4-2-16)33-22(24,25)26/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/m1/s1
InChIKeyHUZSYJIUVBJGTM-QGZVFWFLSA-N
XLogP4.98
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.76
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195308
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195179
6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-naphthalen-2-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919372
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2H-tetrazol-5-yl)pyridine-3-carboxamide
CID 135258202
N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-(4-methyl-3-pyridinyl)pyridine-3-carboxamide
CID 118195396
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 118198901
5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
CID 118195334
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;hydrochloride
CID 133082086
5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide
CID 139577567
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195232
5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyridin-2-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 162183155
6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-imidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118045551

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 134288411) is 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)I)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(Cl)c2)c1.
What is the InChIKey of 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is HUZSYJIUVBJGTM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18ClF2IN4O3/c23-15-7-13(9-27-11-15)19-8-14(10-28-20(19)30-6-5-17(31)12-30)21(32)29-16-1-3-18(4-2-16)33-22(24,25)26/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/m1/s1.
What are the key properties of 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 586.76 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134288411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).