N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C22H20ClF2N5O3 — CID 118919179

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C[C@@H]1O
InChIInChI=1S/C22H20ClF2N5O3/c1-13-10-30(11-19(13)31)20-18(15-7-26-12-27-8-15)6-14(9-28-20)21(32)29-16-2-4-17(5-3-16)33-22(23,24)25/h2-9,12-13,19,31H,10-11H2,1H3,(H,29,32)/t13-,19+/m1/s1
InChIKeySKSIXCDIPLOWKO-YJYMSZOUSA-N
MW475.88 g/mol
LogP3.78
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118919179) has the molecular formula C22H20ClF2N5O3 and a molecular weight of 475.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118919179
Molecular FormulaC22H20ClF2N5O3
Molecular Weight475.88 g/mol
Exact Mass475.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C[C@@H]1O
InChIInChI=1S/C22H20ClF2N5O3/c1-13-10-30(11-19(13)31)20-18(15-7-26-12-27-8-15)6-14(9-28-20)21(32)29-16-2-4-17(5-3-16)33-22(23,24)25/h2-9,12-13,19,31H,10-11H2,1H3,(H,29,32)/t13-,19+/m1/s1
InChIKeySKSIXCDIPLOWKO-YJYMSZOUSA-N
XLogP3.78
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118919179) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is C[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C[C@@H]1O.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is SKSIXCDIPLOWKO-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H20ClF2N5O3/c1-13-10-30(11-19(13)31)20-18(15-7-26-12-27-8-15)6-14(9-28-20)21(32)29-16-2-4-17(5-3-16)33-22(23,24)25/h2-9,12-13,19,31H,10-11H2,1H3,(H,29,32)/t13-,19+/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 475.88 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118919179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).