[(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone

C20H20F2N6O — CID 162502940

IUPAC[(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone
SMILESCc1c(-c2ccccc2)nc(N)n2nc([C@@H]3CC(F)(F)CN3C(=O)C3CC3)nc12
InChIInChI=1S/C20H20F2N6O/c1-11-15(12-5-3-2-4-6-12)24-19(23)28-17(11)25-16(26-28)14-9-20(21,22)10-27(14)18(29)13-7-8-13/h2-6,13-14H,7-10H2,1H3,(H2,23,24)/t14-/m0/s1
InChIKeyJBEGSBPSCBTESG-AWEZNQCLSA-N
MW398.42 g/mol
LogP3.00
Rot. Bonds3

About [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone

[(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 162502940) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID162502940
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name[(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone
SMILESCc1c(-c2ccccc2)nc(N)n2nc([C@@H]3CC(F)(F)CN3C(=O)C3CC3)nc12
InChIInChI=1S/C20H20F2N6O/c1-11-15(12-5-3-2-4-6-12)24-19(23)28-17(11)25-16(26-28)14-9-20(21,22)10-27(14)18(29)13-7-8-13/h2-6,13-14H,7-10H2,1H3,(H2,23,24)/t14-/m0/s1
InChIKeyJBEGSBPSCBTESG-AWEZNQCLSA-N
XLogP3.00
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

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CID 76314543
CID 76328987
CID 76328987
CID 76332665
CID 76332665
CID 164611330
CID 164611330
CID 1015601
CID 1015601
CID 5207625
CID 5207625
CID 91895720
CID 91895720
CID 91895726
CID 91895726
CID 44197027
CID 44197027
CID 134134890
CID 134134890

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone (CID 162502940) is [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone is Cc1c(-c2ccccc2)nc(N)n2nc([C@@H]3CC(F)(F)CN3C(=O)C3CC3)nc12.
What is the InChIKey of [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is JBEGSBPSCBTESG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F2N6O/c1-11-15(12-5-3-2-4-6-12)24-19(23)28-17(11)25-16(26-28)14-9-20(21,22)10-27(14)18(29)13-7-8-13/h2-6,13-14H,7-10H2,1H3,(H2,23,24)/t14-/m0/s1.
What are the key properties of [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone?
[(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 398.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 162502940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).