(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide

C27H27F3N6O4 — CID 121351846

IUPAC(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)C3C[C@H]4CN3c3cnc(-c5cccc(C(F)(F)F)c5)nc3N4)c2)O1
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-14-19(40-26)13-38-18-6-7-31-22(10-18)34-25(37)20-9-17-12-36(20)21-11-32-23(35-24(21)33-17)15-4-3-5-16(8-15)27(28,29)30/h3-8,10-11,17,19-20H,9,12-14H2,1-2H3,(H,31,34,37)(H,32,33,35)/t17-,19-,20?/m0/s1
InChIKeyPTXRMROVQGQKFI-CTCAENTCSA-N
MW556.55 g/mol
LogP4.10
Rot. Bonds6

About (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide

(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (PubChem CID 121351846) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
PubChem CID121351846
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Name(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)C3C[C@H]4CN3c3cnc(-c5cccc(C(F)(F)F)c5)nc3N4)c2)O1
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-14-19(40-26)13-38-18-6-7-31-22(10-18)34-25(37)20-9-17-12-36(20)21-11-32-23(35-24(21)33-17)15-4-3-5-16(8-15)27(28,29)30/h3-8,10-11,17,19-20H,9,12-14H2,1-2H3,(H,31,34,37)(H,32,33,35)/t17-,19-,20?/m0/s1
InChIKeyPTXRMROVQGQKFI-CTCAENTCSA-N
XLogP4.10
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The IUPAC name of (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide (CID 121351846) is (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide.
What is the SMILES notation for (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The canonical SMILES for (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is CC1(C)OC[C@H](COc2ccnc(NC(=O)C3C[C@H]4CN3c3cnc(-c5cccc(C(F)(F)F)c5)nc3N4)c2)O1.
What is the InChIKey of (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
The InChIKey is PTXRMROVQGQKFI-CTCAENTCSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-26(2)39-14-19(40-26)13-38-18-6-7-31-22(10-18)34-25(37)20-9-17-12-36(20)21-11-32-23(35-24(21)33-17)15-4-3-5-16(8-15)27(28,29)30/h3-8,10-11,17,19-20H,9,12-14H2,1-2H3,(H,31,34,37)(H,32,33,35)/t17-,19-,20?/m0/s1.
What are the key properties of (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide?
(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide is sourced from PubChem (CID 121351846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).