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

C24H20ClF2N5O4 — CID 118195146

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1C#N
InChIInChI=1S/C24H20ClF2N5O4/c1-35-23-14(10-28)8-15(11-30-23)20-9-16(12-29-21(20)32-7-6-18(33)13-32)22(34)31-17-2-4-19(5-3-17)36-24(25,26)27/h2-5,8-9,11-12,18,33H,6-7,13H2,1H3,(H,31,34)/t18-/m1/s1
InChIKeyHXRAEWKSOHKKDD-GOSISDBHSA-N
MW515.90 g/mol
LogP4.02
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195146) has the molecular formula C24H20ClF2N5O4 and a molecular weight of 515.90 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118195146
Molecular FormulaC24H20ClF2N5O4
Molecular Weight515.90 g/mol
Exact Mass515.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1C#N
InChIInChI=1S/C24H20ClF2N5O4/c1-35-23-14(10-28)8-15(11-30-23)20-9-16(12-29-21(20)32-7-6-18(33)13-32)22(34)31-17-2-4-19(5-3-17)36-24(25,26)27/h2-5,8-9,11-12,18,33H,6-7,13H2,1H3,(H,31,34)/t18-/m1/s1
InChIKeyHXRAEWKSOHKKDD-GOSISDBHSA-N
XLogP4.02
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.90
LogP ≤ 54.02
H-Bond Donors ≤ 52
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]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195146) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1C#N.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is HXRAEWKSOHKKDD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20ClF2N5O4/c1-35-23-14(10-28)8-15(11-30-23)20-9-16(12-29-21(20)32-7-6-18(33)13-32)22(34)31-17-2-4-19(5-3-17)36-24(25,26)27/h2-5,8-9,11-12,18,33H,6-7,13H2,1H3,(H,31,34)/t18-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 515.90 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).