(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C28H27ClF3N5O4 — CID 121350482

IUPAC(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)cn2)O1
InChIInChI=1S/C28H27ClF3N5O4/c1-27(2)40-15-20(41-27)14-39-23-7-6-18(12-33-23)34-26(38)37-19-8-9-36(13-19)22-11-21(29)24(35-25(22)37)16-4-3-5-17(10-16)28(30,31)32/h3-7,10-12,19-20H,8-9,13-15H2,1-2H3,(H,34,38)/t19-,20-/m0/s1
InChIKeyBQLATFSIKGDGIF-PMACEKPBSA-N
MW590.00 g/mol
LogP5.98
Rot. Bonds5

About (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350482) has the molecular formula C28H27ClF3N5O4 and a molecular weight of 590.00 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350482
Molecular FormulaC28H27ClF3N5O4
Molecular Weight590.00 g/mol
Exact Mass589.17
IUPAC Name(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)cn2)O1
InChIInChI=1S/C28H27ClF3N5O4/c1-27(2)40-15-20(41-27)14-39-23-7-6-18(12-33-23)34-26(38)37-19-8-9-36(13-19)22-11-21(29)24(35-25(22)37)16-4-3-5-17(10-16)28(30,31)32/h3-7,10-12,19-20H,8-9,13-15H2,1-2H3,(H,34,38)/t19-,20-/m0/s1
InChIKeyBQLATFSIKGDGIF-PMACEKPBSA-N
XLogP5.98
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.00
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[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)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350482) is (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)cn2)O1.
What is the InChIKey of (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is BQLATFSIKGDGIF-PMACEKPBSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4/c1-27(2)40-15-20(41-27)14-39-23-7-6-18(12-33-23)34-26(38)37-19-8-9-36(13-19)22-11-21(29)24(35-25(22)37)16-4-3-5-17(10-16)28(30,31)32/h3-7,10-12,19-20H,8-9,13-15H2,1-2H3,(H,34,38)/t19-,20-/m0/s1.
What are the key properties of (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 590.00 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).