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

C22H20ClF2N5O4 — CID 123360310

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC(O)C(O)C2)cn1
InChIInChI=1S/C22H20ClF2N5O4/c1-12-26-8-14(9-27-12)17-6-13(7-28-20(17)30-10-18(31)19(32)11-30)21(33)29-15-2-4-16(5-3-15)34-22(23,24)25/h2-9,18-19,31-32H,10-11H2,1H3,(H,29,33)
InChIKeyPNIOIDLXCYNADK-UHFFFAOYSA-N
MW491.88 g/mol
LogP2.81
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide (PubChem CID 123360310) has the molecular formula C22H20ClF2N5O4 and a molecular weight of 491.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide
PubChem CID123360310
Molecular FormulaC22H20ClF2N5O4
Molecular Weight491.88 g/mol
Exact Mass491.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC(O)C(O)C2)cn1
InChIInChI=1S/C22H20ClF2N5O4/c1-12-26-8-14(9-27-12)17-6-13(7-28-20(17)30-10-18(31)19(32)11-30)21(33)29-15-2-4-16(5-3-15)34-22(23,24)25/h2-9,18-19,31-32H,10-11H2,1H3,(H,29,33)
InChIKeyPNIOIDLXCYNADK-UHFFFAOYSA-N
XLogP2.81
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide (CID 123360310) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide is Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC(O)C(O)C2)cn1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The InChIKey is PNIOIDLXCYNADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O4/c1-12-26-8-14(9-27-12)17-6-13(7-28-20(17)30-10-18(31)19(32)11-30)21(33)29-15-2-4-16(5-3-15)34-22(23,24)25/h2-9,18-19,31-32H,10-11H2,1H3,(H,29,33).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide has a molecular weight of 491.88 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3,4-dihydroxypyrrolidin-1-yl)-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 123360310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).