[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

C19H27F2N5O — CID 136815429

IUPAC[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESO=C(C1[C@H]2CCCC[C@H]12)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C19H27F2N5O/c20-17(21)15-8-14(24-19-22-10-23-26(15)19)11-4-3-7-25(9-11)18(27)16-12-5-1-2-6-13(12)16/h10-17H,1-9H2,(H,22,23,24)/t11-,12+,13+,14+,15-/m1/s1
InChIKeyHLDQBCFPGWKEDS-CAEXGNQWSA-N
MW379.46 g/mol
LogP2.94
Rot. Bonds3

About [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 136815429) has the molecular formula C19H27F2N5O and a molecular weight of 379.46 g/mol. Its IUPAC name is [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID136815429
Molecular FormulaC19H27F2N5O
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESO=C(C1[C@H]2CCCC[C@H]12)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C19H27F2N5O/c20-17(21)15-8-14(24-19-22-10-23-26(15)19)11-4-3-7-25(9-11)18(27)16-12-5-1-2-6-13(12)16/h10-17H,1-9H2,(H,22,23,24)/t11-,12+,13+,14+,15-/m1/s1
InChIKeyHLDQBCFPGWKEDS-CAEXGNQWSA-N
XLogP2.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 136815429) is [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is O=C(C1[C@H]2CCCC[C@H]12)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1.
What is the InChIKey of [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is HLDQBCFPGWKEDS-CAEXGNQWSA-N. The full InChI is InChI=1S/C19H27F2N5O/c20-17(21)15-8-14(24-19-22-10-23-26(15)19)11-4-3-7-25(9-11)18(27)16-12-5-1-2-6-13(12)16/h10-17H,1-9H2,(H,22,23,24)/t11-,12+,13+,14+,15-/m1/s1.
What are the key properties of [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 136815429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).