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

C24H23ClF2N6O3 — CID 118195207

IUPAC6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESCC(=O)NC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C24H23ClF2N6O3/c1-15(34)30-9-16-6-7-33(13-16)22-21(18-10-28-14-29-11-18)8-17(12-31-22)23(35)32-19-2-4-20(5-3-19)36-24(25,26)27/h2-5,8,10-12,14,16H,6-7,9,13H2,1H3,(H,30,34)(H,32,35)/t16-/m1/s1
InChIKeyZJRXJJWDBHQODA-MRXNPFEDSA-N
MW516.94 g/mol
LogP3.92
Rot. Bonds8

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

6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118195207) has the molecular formula C24H23ClF2N6O3 and a molecular weight of 516.94 g/mol. Its IUPAC name is 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118195207
Molecular FormulaC24H23ClF2N6O3
Molecular Weight516.94 g/mol
Exact Mass516.15
IUPAC Name6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESCC(=O)NC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1
InChIInChI=1S/C24H23ClF2N6O3/c1-15(34)30-9-16-6-7-33(13-16)22-21(18-10-28-14-29-11-18)8-17(12-31-22)23(35)32-19-2-4-20(5-3-19)36-24(25,26)27/h2-5,8,10-12,14,16H,6-7,9,13H2,1H3,(H,30,34)(H,32,35)/t16-/m1/s1
InChIKeyZJRXJJWDBHQODA-MRXNPFEDSA-N
XLogP3.92
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.94
LogP ≤ 53.92
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 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118195207) is 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is CC(=O)NC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1.
What is the InChIKey of 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is ZJRXJJWDBHQODA-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23ClF2N6O3/c1-15(34)30-9-16-6-7-33(13-16)22-21(18-10-28-14-29-11-18)8-17(12-31-22)23(35)32-19-2-4-20(5-3-19)36-24(25,26)27/h2-5,8,10-12,14,16H,6-7,9,13H2,1H3,(H,30,34)(H,32,35)/t16-/m1/s1.
What are the key properties of 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 516.94 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118195207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).