2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C26H27F2N5O3 — CID 90463505

IUPAC2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
InChIInChI=1S/C26H27F2N5O3/c1-16-2-3-19(30-26(35)17-4-5-29-22(10-17)25(27)28)13-21(16)18-11-23(32-6-8-36-9-7-32)31-24(12-18)33-14-20(34)15-33/h2-5,10-13,20,25,34H,6-9,14-15H2,1H3,(H,30,35)
InChIKeyYJAAENGSEJKFCT-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.66
Rot. Bonds6

About 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90463505) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90463505
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
InChIInChI=1S/C26H27F2N5O3/c1-16-2-3-19(30-26(35)17-4-5-29-22(10-17)25(27)28)13-21(16)18-11-23(32-6-8-36-9-7-32)31-24(12-18)33-14-20(34)15-33/h2-5,10-13,20,25,34H,6-9,14-15H2,1H3,(H,30,35)
InChIKeyYJAAENGSEJKFCT-UHFFFAOYSA-N
XLogP3.66
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90463505) is 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1.
What is the InChIKey of 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is YJAAENGSEJKFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-16-2-3-19(30-26(35)17-4-5-29-22(10-17)25(27)28)13-21(16)18-11-23(32-6-8-36-9-7-32)31-24(12-18)33-14-20(34)15-33/h2-5,10-13,20,25,34H,6-9,14-15H2,1H3,(H,30,35).
What are the key properties of 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).