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

C22H20ClF2N5O3 — CID 118198947

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide
SMILESCc1ncncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
InChIInChI=1S/C22H20ClF2N5O3/c1-13-19(10-26-12-28-13)18-8-14(9-27-20(18)30-7-6-16(31)11-30)21(32)29-15-2-4-17(5-3-15)33-22(23,24)25/h2-5,8-10,12,16,31H,6-7,11H2,1H3,(H,29,32)/t16-/m1/s1
InChIKeySSVVEWYCECHMMO-MRXNPFEDSA-N
MW475.88 g/mol
LogP3.84
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide (PubChem CID 118198947) 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)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide
PubChem CID118198947
Molecular FormulaC22H20ClF2N5O3
Molecular Weight475.88 g/mol
Exact Mass475.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide
SMILESCc1ncncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
InChIInChI=1S/C22H20ClF2N5O3/c1-13-19(10-26-12-28-13)18-8-14(9-27-20(18)30-7-6-16(31)11-30)21(32)29-15-2-4-17(5-3-15)33-22(23,24)25/h2-5,8-10,12,16,31H,6-7,11H2,1H3,(H,29,32)/t16-/m1/s1
InChIKeySSVVEWYCECHMMO-MRXNPFEDSA-N
XLogP3.84
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 ≤ 53.84
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)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide (CID 118198947) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide is Cc1ncncc1-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-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The InChIKey is SSVVEWYCECHMMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20ClF2N5O3/c1-13-19(10-26-12-28-13)18-8-14(9-27-20(18)30-7-6-16(31)11-30)21(32)29-15-2-4-17(5-3-15)33-22(23,24)25/h2-5,8-10,12,16,31H,6-7,11H2,1H3,(H,29,32)/t16-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide has a molecular weight of 475.88 g/mol, XLogP of 3.84, 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)-3-hydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118198947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).