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

C23H21ClF2N4O3 — CID 118198948

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide
SMILESCc1ncccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
InChIInChI=1S/C23H21ClF2N4O3/c1-14-19(3-2-9-27-14)20-11-15(12-28-21(20)30-10-8-17(31)13-30)22(32)29-16-4-6-18(7-5-16)33-23(24,25)26/h2-7,9,11-12,17,31H,8,10,13H2,1H3,(H,29,32)/t17-/m1/s1
InChIKeyRHTUGXZVEDVINH-QGZVFWFLSA-N
MW474.90 g/mol
LogP4.44
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 118198948) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide
PubChem CID118198948
Molecular FormulaC23H21ClF2N4O3
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide
SMILESCc1ncccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
InChIInChI=1S/C23H21ClF2N4O3/c1-14-19(3-2-9-27-14)20-11-15(12-28-21(20)30-10-8-17(31)13-30)22(32)29-16-4-6-18(7-5-16)33-23(24,25)26/h2-7,9,11-12,17,31H,8,10,13H2,1H3,(H,29,32)/t17-/m1/s1
InChIKeyRHTUGXZVEDVINH-QGZVFWFLSA-N
XLogP4.44
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide (CID 118198948) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide is Cc1ncccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is RHTUGXZVEDVINH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-14-19(3-2-9-27-14)20-11-15(12-28-21(20)30-10-8-17(31)13-30)22(32)29-16-4-6-18(7-5-16)33-23(24,25)26/h2-7,9,11-12,17,31H,8,10,13H2,1H3,(H,29,32)/t17-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 474.90 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2-methyl-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 118198948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).