(3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

C21H19F4N5O — CID 118479718

IUPAC(3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(F)c(F)c(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H19F4N5O/c1-11-4-17(30-20(28-11)26-10-27-30)14-7-21(24,25)9-29(8-14)19(31)13-5-15(12-2-3-12)18(23)16(22)6-13/h4-6,10,12,14H,2-3,7-9H2,1H3/t14-/m0/s1
InChIKeyKJDZNINUSCFSQQ-AWEZNQCLSA-N
MW433.41 g/mol
LogP3.85
Rot. Bonds3

About (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

(3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118479718) has the molecular formula C21H19F4N5O and a molecular weight of 433.41 g/mol. Its IUPAC name is (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118479718
Molecular FormulaC21H19F4N5O
Molecular Weight433.41 g/mol
Exact Mass433.15
IUPAC Name(3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(F)c(F)c(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H19F4N5O/c1-11-4-17(30-20(28-11)26-10-27-30)14-7-21(24,25)9-29(8-14)19(31)13-5-15(12-2-3-12)18(23)16(22)6-13/h4-6,10,12,14H,2-3,7-9H2,1H3/t14-/m0/s1
InChIKeyKJDZNINUSCFSQQ-AWEZNQCLSA-N
XLogP3.85
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118479718) is (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3cc(F)c(F)c(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is KJDZNINUSCFSQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19F4N5O/c1-11-4-17(30-20(28-11)26-10-27-30)14-7-21(24,25)9-29(8-14)19(31)13-5-15(12-2-3-12)18(23)16(22)6-13/h4-6,10,12,14H,2-3,7-9H2,1H3/t14-/m0/s1.
What are the key properties of (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 433.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-4,5-difluorophenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118479718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).