N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane

C30H36F3N7O4 — CID 145083690

IUPACN-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane
SMILESCC.CCc1cc2c(nc1-c1ccnc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H]3COC(C)(C)O3)n1)C1CCN2C1
InChIInChI=1S/C28H30F3N7O4.C2H6/c1-4-16-11-20-24(36-23(16)17-5-8-32-21(12-17)28(29,30)31)38(18-7-10-37(20)13-18)26(39)35-22-6-9-33-25(34-22)40-14-19-15-41-27(2,3)42-19;1-2/h5-6,8-9,11-12,18-19H,4,7,10,13-15H2,1-3H3,(H,33,34,35,39);1-2H3/t18?,19-;/m1./s1
InChIKeyMMSZAORCRCPMCR-SQTGWKPBSA-N
MW615.66 g/mol
LogP5.70
Rot. Bonds6

About N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane

N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane (PubChem CID 145083690) has the molecular formula C30H36F3N7O4 and a molecular weight of 615.66 g/mol. Its IUPAC name is N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane.

Molecular Properties

Compound NameN-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane
PubChem CID145083690
Molecular FormulaC30H36F3N7O4
Molecular Weight615.66 g/mol
Exact Mass615.28
IUPAC NameN-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane
SMILESCC.CCc1cc2c(nc1-c1ccnc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H]3COC(C)(C)O3)n1)C1CCN2C1
InChIInChI=1S/C28H30F3N7O4.C2H6/c1-4-16-11-20-24(36-23(16)17-5-8-32-21(12-17)28(29,30)31)38(18-7-10-37(20)13-18)26(39)35-22-6-9-33-25(34-22)40-14-19-15-41-27(2,3)42-19;1-2/h5-6,8-9,11-12,18-19H,4,7,10,13-15H2,1-3H3,(H,33,34,35,39);1-2H3/t18?,19-;/m1./s1
InChIKeyMMSZAORCRCPMCR-SQTGWKPBSA-N
XLogP5.70
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane with MolForge

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Related Compounds

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 90141274
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24782897
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808426
2-({[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}oxy)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 58972740
Tert-butyl 5-[4-[4-amino-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66836701
tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67128020
ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70864526
(2R,4S)-6-aminomethyl-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(morpholin-4-yl)pyrimidin-2-yl]}amino-2-ethyl-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 86610604
(2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(morpholin-4-yl)pyrimidin-2-yl]}amino-2-ethyl-6-methyl-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 86610605
(2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(morpholin-4-yl)pyrimidin-2-yl]}amino-6-dimethylamino-2-ethyl-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 86610657
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 87546818
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 90126822

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane?
The IUPAC name of N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane (CID 145083690) is N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane.
What is the SMILES notation for N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane?
The canonical SMILES for N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane is CC.CCc1cc2c(nc1-c1ccnc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H]3COC(C)(C)O3)n1)C1CCN2C1.
What is the InChIKey of N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane?
The InChIKey is MMSZAORCRCPMCR-SQTGWKPBSA-N. The full InChI is InChI=1S/C28H30F3N7O4.C2H6/c1-4-16-11-20-24(36-23(16)17-5-8-32-21(12-17)28(29,30)31)38(18-7-10-37(20)13-18)26(39)35-22-6-9-33-25(34-22)40-14-19-15-41-27(2,3)42-19;1-2/h5-6,8-9,11-12,18-19H,4,7,10,13-15H2,1-3H3,(H,33,34,35,39);1-2H3/t18?,19-;/m1./s1.
What are the key properties of N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane?
N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane has a molecular weight of 615.66 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-4-ethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;ethane is sourced from PubChem (CID 145083690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).