3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C32H36F3N7O2 — CID 170270137

IUPAC3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CC(c2cc(OC3CC3)nc(-c3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C32H36F3N7O2/c1-19-5-4-8-41(15-19)16-21-9-25(32(33,34)35)28-36-14-24(29(43)42(28)17-21)26-10-22(11-27(38-26)44-23-6-7-23)31(12-20(2)13-31)30-39-37-18-40(30)3/h9-11,14,17-20,23H,4-8,12-13,15-16H2,1-3H3/t19-,20?,31?/m0/s1
InChIKeyRLNIIBNGIAJAHI-YQTVFLROSA-N
MW607.68 g/mol
LogP5.39
Rot. Bonds7

About 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 170270137) has the molecular formula C32H36F3N7O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID170270137
Molecular FormulaC32H36F3N7O2
Molecular Weight607.68 g/mol
Exact Mass607.29
IUPAC Name3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CC(c2cc(OC3CC3)nc(-c3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C32H36F3N7O2/c1-19-5-4-8-41(15-19)16-21-9-25(32(33,34)35)28-36-14-24(29(43)42(28)17-21)26-10-22(11-27(38-26)44-23-6-7-23)31(12-20(2)13-31)30-39-37-18-40(30)3/h9-11,14,17-20,23H,4-8,12-13,15-16H2,1-3H3/t19-,20?,31?/m0/s1
InChIKeyRLNIIBNGIAJAHI-YQTVFLROSA-N
XLogP5.39
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 170270137) is 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is CC1CC(c2cc(OC3CC3)nc(-c3cnc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RLNIIBNGIAJAHI-YQTVFLROSA-N. The full InChI is InChI=1S/C32H36F3N7O2/c1-19-5-4-8-41(15-19)16-21-9-25(32(33,34)35)28-36-14-24(29(43)42(28)17-21)26-10-22(11-27(38-26)44-23-6-7-23)31(12-20(2)13-31)30-39-37-18-40(30)3/h9-11,14,17-20,23H,4-8,12-13,15-16H2,1-3H3/t19-,20?,31?/m0/s1.
What are the key properties of 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 607.68 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyclopropyloxy-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 170270137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).