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

C27H31F3N6O5 — CID 121352183

IUPAC(9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OCC(COc2ccnc(NC(=O)N3c4nc(C(=O)N[C@H](C5CC5)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C27H31F3N6O5/c1-26(2)40-14-18(41-26)13-39-17-7-9-31-21(11-17)33-25(38)36-16-8-10-35(12-16)20-6-5-19(32-23(20)36)24(37)34-22(15-3-4-15)27(28,29)30/h5-7,9,11,15-16,18,22H,3-4,8,10,12-14H2,1-2H3,(H,34,37)(H,31,33,38)/t16-,18?,22+/m0/s1
InChIKeyFCHMOVLEWHJWKU-DGNGOZCVSA-N
MW576.58 g/mol
LogP3.71
Rot. Bonds7

About (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352183) has the molecular formula C27H31F3N6O5 and a molecular weight of 576.58 g/mol. Its IUPAC name is (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352183
Molecular FormulaC27H31F3N6O5
Molecular Weight576.58 g/mol
Exact Mass576.23
IUPAC Name(9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OCC(COc2ccnc(NC(=O)N3c4nc(C(=O)N[C@H](C5CC5)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C27H31F3N6O5/c1-26(2)40-14-18(41-26)13-39-17-7-9-31-21(11-17)33-25(38)36-16-8-10-35(12-16)20-6-5-19(32-23(20)36)24(37)34-22(15-3-4-15)27(28,29)30/h5-7,9,11,15-16,18,22H,3-4,8,10,12-14H2,1-2H3,(H,34,37)(H,31,33,38)/t16-,18?,22+/m0/s1
InChIKeyFCHMOVLEWHJWKU-DGNGOZCVSA-N
XLogP3.71
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352183) is (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC1(C)OCC(COc2ccnc(NC(=O)N3c4nc(C(=O)N[C@H](C5CC5)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)O1.
What is the InChIKey of (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is FCHMOVLEWHJWKU-DGNGOZCVSA-N. The full InChI is InChI=1S/C27H31F3N6O5/c1-26(2)40-14-18(41-26)13-39-17-7-9-31-21(11-17)33-25(38)36-16-8-10-35(12-16)20-6-5-19(32-23(20)36)24(37)34-22(15-3-4-15)27(28,29)30/h5-7,9,11,15-16,18,22H,3-4,8,10,12-14H2,1-2H3,(H,34,37)(H,31,33,38)/t16-,18?,22+/m0/s1.
What are the key properties of (9S)-5-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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 576.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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 121352183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).