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

C22H20ClF2N5O4 — CID 118195116

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide
SMILESCc1ncncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C22H20ClF2N5O4/c1-12-17(8-26-11-28-12)16-6-13(7-27-20(16)30-9-18(31)19(32)10-30)21(33)29-14-2-4-15(5-3-14)34-22(23,24)25/h2-8,11,18-19,31-32H,9-10H2,1H3,(H,29,33)/t18-,19-/m1/s1
InChIKeyDXBJQXMYBYWCOW-RTBURBONSA-N
MW491.88 g/mol
LogP2.81
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide (PubChem CID 118195116) 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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide
PubChem CID118195116
Molecular FormulaC22H20ClF2N5O4
Molecular Weight491.88 g/mol
Exact Mass491.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide
SMILESCc1ncncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C22H20ClF2N5O4/c1-12-17(8-26-11-28-12)16-6-13(7-27-20(16)30-9-18(31)19(32)10-30)21(33)29-14-2-4-15(5-3-14)34-22(23,24)25/h2-8,11,18-19,31-32H,9-10H2,1H3,(H,29,33)/t18-,19-/m1/s1
InChIKeyDXBJQXMYBYWCOW-RTBURBONSA-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide (CID 118195116) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide is Cc1ncncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1C[C@@H](O)[C@H](O)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide?
The InChIKey is DXBJQXMYBYWCOW-RTBURBONSA-N. The full InChI is InChI=1S/C22H20ClF2N5O4/c1-12-17(8-26-11-28-12)16-6-13(7-27-20(16)30-9-18(31)19(32)10-30)21(33)29-14-2-4-15(5-3-14)34-22(23,24)25/h2-8,11,18-19,31-32H,9-10H2,1H3,(H,29,33)/t18-,19-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-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-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(4-methylpyrimidin-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118195116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).