(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C25H25F3N6O4 — CID 121351895

IUPAC(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cncc(OC[C@@H](O)CO)c1
InChIInChI=1S/C25H25F3N6O4/c1-14-21-23(32-22(30-14)15-3-2-4-16(7-15)25(26,27)28)34(18-5-6-33(21)11-18)24(37)31-17-8-20(10-29-9-17)38-13-19(36)12-35/h2-4,7-10,18-19,35-36H,5-6,11-13H2,1H3,(H,31,37)/t18-,19-/m0/s1
InChIKeyLMDNNFKIDPCUPB-OALUTQOASA-N
MW530.51 g/mol
LogP3.23
Rot. Bonds6

About (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121351895) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121351895
Molecular FormulaC25H25F3N6O4
Molecular Weight530.51 g/mol
Exact Mass530.19
IUPAC Name(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cncc(OC[C@@H](O)CO)c1
InChIInChI=1S/C25H25F3N6O4/c1-14-21-23(32-22(30-14)15-3-2-4-16(7-15)25(26,27)28)34(18-5-6-33(21)11-18)24(37)31-17-8-20(10-29-9-17)38-13-19(36)12-35/h2-4,7-10,18-19,35-36H,5-6,11-13H2,1H3,(H,31,37)/t18-,19-/m0/s1
InChIKeyLMDNNFKIDPCUPB-OALUTQOASA-N
XLogP3.23
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121351895) is (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cncc(OC[C@@H](O)CO)c1.
What is the InChIKey of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is LMDNNFKIDPCUPB-OALUTQOASA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-14-21-23(32-22(30-14)15-3-2-4-16(7-15)25(26,27)28)34(18-5-6-33(21)11-18)24(37)31-17-8-20(10-29-9-17)38-13-19(36)12-35/h2-4,7-10,18-19,35-36H,5-6,11-13H2,1H3,(H,31,37)/t18-,19-/m0/s1.
What are the key properties of (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).