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

C29H31FN6O5 — CID 121352170

IUPAC(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NCc5cccc(F)c5)ccc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C29H31FN6O5/c1-29(2)40-17-22(41-29)16-39-21-8-10-31-25(13-21)34-28(38)36-20-9-11-35(15-20)24-7-6-23(33-26(24)36)27(37)32-14-18-4-3-5-19(30)12-18/h3-8,10,12-13,20,22H,9,11,14-17H2,1-2H3,(H,32,37)(H,31,34,38)/t20-,22-/m0/s1
InChIKeyLXIFSDLQRDGMAV-UNMCSNQZSA-N
MW562.60 g/mol
LogP3.71
Rot. Bonds7

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

(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352170) has the molecular formula C29H31FN6O5 and a molecular weight of 562.60 g/mol. Its IUPAC name is (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352170
Molecular FormulaC29H31FN6O5
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NCc5cccc(F)c5)ccc4N4CC[C@H]3C4)c2)O1
InChIInChI=1S/C29H31FN6O5/c1-29(2)40-17-22(41-29)16-39-21-8-10-31-25(13-21)34-28(38)36-20-9-11-35(15-20)24-7-6-23(33-26(24)36)27(37)32-14-18-4-3-5-19(30)12-18/h3-8,10,12-13,20,22H,9,11,14-17H2,1-2H3,(H,32,37)(H,31,34,38)/t20-,22-/m0/s1
InChIKeyLXIFSDLQRDGMAV-UNMCSNQZSA-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 ≤ 500562.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide 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)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352170) is (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-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)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NCc5cccc(F)c5)ccc4N4CC[C@H]3C4)c2)O1.
What is the InChIKey of (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is LXIFSDLQRDGMAV-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H31FN6O5/c1-29(2)40-17-22(41-29)16-39-21-8-10-31-25(13-21)34-28(38)36-20-9-11-35(15-20)24-7-6-23(33-26(24)36)27(37)32-14-18-4-3-5-19(30)12-18/h3-8,10,12-13,20,22H,9,11,14-17H2,1-2H3,(H,32,37)(H,31,34,38)/t20-,22-/m0/s1.
What are the key properties of (9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 562.60 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)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(3-fluorophenyl)methyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).