[(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C25H31ClF3N7O — CID 134265399

IUPAC[(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3c2CCN(CC2CC2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C25H31ClF3N7O/c1-15-11-34(22-18-4-6-33(12-16-2-3-16)13-20(18)30-10-19(22)26)7-5-17(15)23(37)35-8-9-36-21(14-35)31-32-24(36)25(27,28)29/h10,15-17H,2-9,11-14H2,1H3/t15-,17+/m1/s1
InChIKeyXSMYVCGJMXPOGG-WBVHZDCISA-N
MW538.02 g/mol
LogP3.62
Rot. Bonds4

About [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134265399) has the molecular formula C25H31ClF3N7O and a molecular weight of 538.02 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134265399
Molecular FormulaC25H31ClF3N7O
Molecular Weight538.02 g/mol
Exact Mass537.22
IUPAC Name[(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3c2CCN(CC2CC2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C25H31ClF3N7O/c1-15-11-34(22-18-4-6-33(12-16-2-3-16)13-20(18)30-10-19(22)26)7-5-17(15)23(37)35-8-9-36-21(14-35)31-32-24(36)25(27,28)29/h10,15-17H,2-9,11-14H2,1H3/t15-,17+/m1/s1
InChIKeyXSMYVCGJMXPOGG-WBVHZDCISA-N
XLogP3.62
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134265399) is [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2c(Cl)cnc3c2CCN(CC2CC2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is XSMYVCGJMXPOGG-WBVHZDCISA-N. The full InChI is InChI=1S/C25H31ClF3N7O/c1-15-11-34(22-18-4-6-33(12-16-2-3-16)13-20(18)30-10-19(22)26)7-5-17(15)23(37)35-8-9-36-21(14-35)31-32-24(36)25(27,28)29/h10,15-17H,2-9,11-14H2,1H3/t15-,17+/m1/s1.
What are the key properties of [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 538.02 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[3-chloro-7-(cyclopropylmethyl)-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134265399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).