3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide

C26H27F2N5O3 — CID 90461005

IUPAC3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
InChIInChI=1S/C26H27F2N5O3/c1-16-22(12-20(13-29-16)30-26(35)18-4-2-3-17(9-18)25(27)28)19-10-23(32-5-7-36-8-6-32)31-24(11-19)33-14-21(34)15-33/h2-4,9-13,21,25,34H,5-8,14-15H2,1H3,(H,30,35)
InChIKeyVCKMSNSWAZPWDD-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.66
Rot. Bonds6

About 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide

3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide (PubChem CID 90461005) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide
PubChem CID90461005
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
InChIInChI=1S/C26H27F2N5O3/c1-16-22(12-20(13-29-16)30-26(35)18-4-2-3-17(9-18)25(27)28)19-10-23(32-5-7-36-8-6-32)31-24(11-19)33-14-21(34)15-33/h2-4,9-13,21,25,34H,5-8,14-15H2,1H3,(H,30,35)
InChIKeyVCKMSNSWAZPWDD-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 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide (CID 90461005) is 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide is Cc1ncc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide?
The InChIKey is VCKMSNSWAZPWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-16-22(12-20(13-29-16)30-26(35)18-4-2-3-17(9-18)25(27)28)19-10-23(32-5-7-36-8-6-32)31-24(11-19)33-14-21(34)15-33/h2-4,9-13,21,25,34H,5-8,14-15H2,1H3,(H,30,35).
What are the key properties of 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide?
3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide 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 3-(difluoromethyl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]benzamide is sourced from PubChem (CID 90461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).