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

C20H19F2N5O2 — CID 118479606

IUPAC(3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(F)c(F)c(C4CC4)c3)CCO2)n2ncnc2n1
InChIInChI=1S/C20H19F2N5O2/c1-11-6-16(27-20(25-11)23-10-24-27)17-9-26(4-5-29-17)19(28)13-7-14(12-2-3-12)18(22)15(21)8-13/h6-8,10,12,17H,2-5,9H2,1H3/t17-/m0/s1
InChIKeyYLDVSOCODVXRQN-KRWDZBQOSA-N
MW399.40 g/mol
LogP2.80
Rot. Bonds3

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

(3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (PubChem CID 118479606) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
PubChem CID118479606
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(F)c(F)c(C4CC4)c3)CCO2)n2ncnc2n1
InChIInChI=1S/C20H19F2N5O2/c1-11-6-16(27-20(25-11)23-10-24-27)17-9-26(4-5-29-17)19(28)13-7-14(12-2-3-12)18(22)15(21)8-13/h6-8,10,12,17H,2-5,9H2,1H3/t17-/m0/s1
InChIKeyYLDVSOCODVXRQN-KRWDZBQOSA-N
XLogP2.80
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The IUPAC name of (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (CID 118479606) is (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.
What is the SMILES notation for (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The canonical SMILES for (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3cc(F)c(F)c(C4CC4)c3)CCO2)n2ncnc2n1.
What is the InChIKey of (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The InChIKey is YLDVSOCODVXRQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-11-6-16(27-20(25-11)23-10-24-27)17-9-26(4-5-29-17)19(28)13-7-14(12-2-3-12)18(22)15(21)8-13/h6-8,10,12,17H,2-5,9H2,1H3/t17-/m0/s1.
What are the key properties of (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
(3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone has a molecular weight of 399.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-4,5-difluorophenyl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 118479606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).