N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C29H31F3N6O4 — CID 140938829

IUPACN-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCCC(C1)N2C(=O)Nc1cncc(OC[C@@H]2COC(C)(C)O2)c1
InChIInChI=1S/C29H31F3N6O4/c1-17-24-26(36-25(34-17)18-6-4-7-19(10-18)29(30,31)32)38(21-8-5-9-37(24)14-21)27(39)35-20-11-22(13-33-12-20)40-15-23-16-41-28(2,3)42-23/h4,6-7,10-13,21,23H,5,8-9,14-16H2,1-3H3,(H,35,39)/t21?,23-/m1/s1
InChIKeyIJHPHMMKIBDRJU-JFGZAKSSSA-N
MW584.60 g/mol
LogP5.42
Rot. Bonds5

About N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 140938829) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound NameN-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
PubChem CID140938829
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC NameN-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCCC(C1)N2C(=O)Nc1cncc(OC[C@@H]2COC(C)(C)O2)c1
InChIInChI=1S/C29H31F3N6O4/c1-17-24-26(36-25(34-17)18-6-4-7-19(10-18)29(30,31)32)38(21-8-5-9-37(24)14-21)27(39)35-20-11-22(13-33-12-20)40-15-23-16-41-28(2,3)42-23/h4,6-7,10-13,21,23H,5,8-9,14-16H2,1-3H3,(H,35,39)/t21?,23-/m1/s1
InChIKeyIJHPHMMKIBDRJU-JFGZAKSSSA-N
XLogP5.42
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

(9S)-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351866
(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121351955
(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-methyl-2H-pyrimidin-2-yl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 145084642
4-chloro-N-[5-[[(4R)-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 121350708
4-chloro-N-[5-[(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 121350710
(9S)-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121352065
5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 159292986
N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359723
(9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 121351709
(9S)-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 135370686
N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 140938779
(9S)-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121351950

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 140938829) is N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CCCC(C1)N2C(=O)Nc1cncc(OC[C@@H]2COC(C)(C)O2)c1.
What is the InChIKey of N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is IJHPHMMKIBDRJU-JFGZAKSSSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-17-24-26(36-25(34-17)18-6-4-7-19(10-18)29(30,31)32)38(21-8-5-9-37(24)14-21)27(39)35-20-11-22(13-33-12-20)40-15-23-16-41-28(2,3)42-23/h4,6-7,10-13,21,23H,5,8-9,14-16H2,1-3H3,(H,35,39)/t21?,23-/m1/s1.
What are the key properties of N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 140938829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).