5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C24H21F2N5O3 — CID 118198907

IUPAC5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3cncc(C#N)c3)c2)cc1
InChIInChI=1S/C24H21F2N5O3/c1-24(25,26)34-20-4-2-18(3-5-20)30-23(33)17-9-21(16-8-15(10-27)11-28-12-16)22(29-13-17)31-7-6-19(32)14-31/h2-5,8-9,11-13,19,32H,6-7,14H2,1H3,(H,30,33)/t19-/m1/s1
InChIKeyZKLPAJFGPTXYHE-LJQANCHMSA-N
MW465.46 g/mol
LogP3.83
Rot. Bonds6

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

5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118198907) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118198907
Molecular FormulaC24H21F2N5O3
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3cncc(C#N)c3)c2)cc1
InChIInChI=1S/C24H21F2N5O3/c1-24(25,26)34-20-4-2-18(3-5-20)30-23(33)17-9-21(16-8-15(10-27)11-28-12-16)22(29-13-17)31-7-6-19(32)14-31/h2-5,8-9,11-13,19,32H,6-7,14H2,1H3,(H,30,33)/t19-/m1/s1
InChIKeyZKLPAJFGPTXYHE-LJQANCHMSA-N
XLogP3.83
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118198907) is 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is CC(F)(F)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3cncc(C#N)c3)c2)cc1.
What is the InChIKey of 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ZKLPAJFGPTXYHE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c1-24(25,26)34-20-4-2-18(3-5-20)30-23(33)17-9-21(16-8-15(10-27)11-28-12-16)22(29-13-17)31-7-6-19(32)14-31/h2-5,8-9,11-13,19,32H,6-7,14H2,1H3,(H,30,33)/t19-/m1/s1.
What are the key properties of 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-3-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118198907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).