N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane

C53H50F6N12O4 — CID 158952418

IUPACN-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane
SMILESC.C.[C-]#[N+]c1ccc(N(CCN)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1.[C-]#[N+]c1ccc(N(CCNC(=O)OC(C)(C)C)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C28H25F3N6O3.C23H17F3N6O.2CH4/c1-27(2,3)40-26(39)33-13-14-36(21-11-9-20(32-4)10-12-21)25(38)22-17-37-23(15-35-24(37)16-34-22)18-5-7-19(8-6-18)28(29,30)31;1-28-17-6-8-18(9-7-17)31(11-10-27)22(33)19-14-32-20(12-30-21(32)13-29-19)15-2-4-16(5-3-15)23(24,25)26;;/h5-12,15-17H,13-14H2,1-3H3,(H,33,39);2-9,12-14H,10-11,27H2;2*1H4
InChIKeyJLPCHXLVBQDKCZ-UHFFFAOYSA-N
MW1033.05 g/mol
LogP11.98
Rot. Bonds11

About N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane

N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane (PubChem CID 158952418) has the molecular formula C53H50F6N12O4 and a molecular weight of 1033.05 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane
PubChem CID158952418
Molecular FormulaC53H50F6N12O4
Molecular Weight1033.05 g/mol
Exact Mass1032.40
IUPAC NameN-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane
SMILESC.C.[C-]#[N+]c1ccc(N(CCN)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1.[C-]#[N+]c1ccc(N(CCNC(=O)OC(C)(C)C)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C28H25F3N6O3.C23H17F3N6O.2CH4/c1-27(2,3)40-26(39)33-13-14-36(21-11-9-20(32-4)10-12-21)25(38)22-17-37-23(15-35-24(37)16-34-22)18-5-7-19(8-6-18)28(29,30)31;1-28-17-6-8-18(9-7-17)31(11-10-27)22(33)19-14-32-20(12-30-21(32)13-29-19)15-2-4-16(5-3-15)23(24,25)26;;/h5-12,15-17H,13-14H2,1-3H3,(H,33,39);2-9,12-14H,10-11,27H2;2*1H4
InChIKeyJLPCHXLVBQDKCZ-UHFFFAOYSA-N
XLogP11.98
TPSA174.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.05
LogP ≤ 511.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane with MolForge

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Related Compounds

6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 135223028
N-methyl-N-(5-methylpyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 90157051
US10030016, Example 316
CID 68160720
(1-methylcyclopropyl) N-[[3-[4-methyl-3-[[7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 71280648
Imidazo[1,2-a]pyridin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098988
US9981944, Example 68
CID 122478560
US9981944, Example 69
CID 122478608
US9884868, Example 291''
CID 122510425
US9884868, Example 280''
CID 122510554
US9884868, Example 294''
CID 122510828
US9884868, Example 290''
CID 122510844
US9884868, Example 292''
CID 122510904

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane?
The IUPAC name of N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane (CID 158952418) is N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane.
What is the SMILES notation for N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane?
The canonical SMILES for N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane is C.C.[C-]#[N+]c1ccc(N(CCN)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1.[C-]#[N+]c1ccc(N(CCNC(=O)OC(C)(C)C)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1.
What is the InChIKey of N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane?
The InChIKey is JLPCHXLVBQDKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3.C23H17F3N6O.2CH4/c1-27(2,3)40-26(39)33-13-14-36(21-11-9-20(32-4)10-12-21)25(38)22-17-37-23(15-35-24(37)16-34-22)18-5-7-19(8-6-18)28(29,30)31;1-28-17-6-8-18(9-7-17)31(11-10-27)22(33)19-14-32-20(12-30-21(32)13-29-19)15-2-4-16(5-3-15)23(24,25)26;;/h5-12,15-17H,13-14H2,1-3H3,(H,33,39);2-9,12-14H,10-11,27H2;2*1H4.
What are the key properties of N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane?
N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane has a molecular weight of 1033.05 g/mol, XLogP of 11.98, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane is sourced from PubChem (CID 158952418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).