(9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C24H27F3N6O5 — CID 121352411

IUPAC(9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(N[C@H](C1CC1)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1
InChIInChI=1S/C24H27F3N6O5/c25-24(26,27)20(13-1-2-13)31-22(36)17-3-4-18-21(29-17)33(14-6-8-32(18)10-14)23(37)30-19-9-16(5-7-28-19)38-12-15(35)11-34/h3-5,7,9,13-15,20,34-35H,1-2,6,8,10-12H2,(H,31,36)(H,28,30,37)/t14-,15+,20+/m0/s1
InChIKeyOZGLXCISQCBXIE-BXTJHSDWSA-N
MW536.51 g/mol
LogP1.91
Rot. Bonds8

About (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352411) has the molecular formula C24H27F3N6O5 and a molecular weight of 536.51 g/mol. Its IUPAC name is (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352411
Molecular FormulaC24H27F3N6O5
Molecular Weight536.51 g/mol
Exact Mass536.20
IUPAC Name(9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(N[C@H](C1CC1)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1
InChIInChI=1S/C24H27F3N6O5/c25-24(26,27)20(13-1-2-13)31-22(36)17-3-4-18-21(29-17)33(14-6-8-32(18)10-14)23(37)30-19-9-16(5-7-28-19)38-12-15(35)11-34/h3-5,7,9,13-15,20,34-35H,1-2,6,8,10-12H2,(H,31,36)(H,28,30,37)/t14-,15+,20+/m0/s1
InChIKeyOZGLXCISQCBXIE-BXTJHSDWSA-N
XLogP1.91
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352411) is (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(N[C@H](C1CC1)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is OZGLXCISQCBXIE-BXTJHSDWSA-N. The full InChI is InChI=1S/C24H27F3N6O5/c25-24(26,27)20(13-1-2-13)31-22(36)17-3-4-18-21(29-17)33(14-6-8-32(18)10-14)23(37)30-19-9-16(5-7-28-19)38-12-15(35)11-34/h3-5,7,9,13-15,20,34-35H,1-2,6,8,10-12H2,(H,31,36)(H,28,30,37)/t14-,15+,20+/m0/s1.
What are the key properties of (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 536.51 g/mol, XLogP of 1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).