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

C21H17ClF5N5O3 — CID 72545601

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C21H17ClF5N5O3/c22-21(26,27)35-14-3-1-12(2-4-14)29-19(34)11-7-15(16-8-17(31-30-16)20(23,24)25)18(28-9-11)32-6-5-13(33)10-32/h1-4,7-9,13,33H,5-6,10H2,(H,29,34)(H,30,31)/t13-/m1/s1
InChIKeyNWCITRVFZRLYMY-CYBMUJFWSA-N
MW517.84 g/mol
LogP4.48
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 72545601) has the molecular formula C21H17ClF5N5O3 and a molecular weight of 517.84 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
PubChem CID72545601
Molecular FormulaC21H17ClF5N5O3
Molecular Weight517.84 g/mol
Exact Mass517.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C21H17ClF5N5O3/c22-21(26,27)35-14-3-1-12(2-4-14)29-19(34)11-7-15(16-8-17(31-30-16)20(23,24)25)18(28-9-11)32-6-5-13(33)10-32/h1-4,7-9,13,33H,5-6,10H2,(H,29,34)(H,30,31)/t13-/m1/s1
InChIKeyNWCITRVFZRLYMY-CYBMUJFWSA-N
XLogP4.48
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.84
LogP ≤ 54.48
H-Bond Donors ≤ 53
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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide (CID 72545601) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is NWCITRVFZRLYMY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17ClF5N5O3/c22-21(26,27)35-14-3-1-12(2-4-14)29-19(34)11-7-15(16-8-17(31-30-16)20(23,24)25)18(28-9-11)32-6-5-13(33)10-32/h1-4,7-9,13,33H,5-6,10H2,(H,29,34)(H,30,31)/t13-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 517.84 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 72545601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).