4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine

C60H51F6N13O7 — CID 158939873

IUPAC4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine
SMILESC.NCc1cnccn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)NNc5cnccn5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H22F3N7O3.C25H18F3N3O4.C5H7N3.CH4/c30-29(31,32)23-13-20(18-3-5-19(6-4-18)28(41)39-38-25-16-34-9-10-35-25)11-21-12-22(42-27(21)23)15-37-26(40)8-2-17-1-7-24(33)36-14-17;26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14;6-3-5-4-7-1-2-8-5;/h1-14,16H,15H2,(H2,33,36)(H,35,38)(H,37,40)(H,39,41);1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34);1-2,4H,3,6H2;1H4/b2*8-2+;;
InChIKeyJKCQJDLQRWYFEQ-DPGNIVQXSA-N
MW1180.14 g/mol
LogP10.67
Rot. Bonds15

About 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine

4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine (PubChem CID 158939873) has the molecular formula C60H51F6N13O7 and a molecular weight of 1180.14 g/mol. Its IUPAC name is 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine.

Molecular Properties

Compound Name4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine
PubChem CID158939873
Molecular FormulaC60H51F6N13O7
Molecular Weight1180.14 g/mol
Exact Mass1179.39
IUPAC Name4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine
SMILESC.NCc1cnccn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)NNc5cnccn5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H22F3N7O3.C25H18F3N3O4.C5H7N3.CH4/c30-29(31,32)23-13-20(18-3-5-19(6-4-18)28(41)39-38-25-16-34-9-10-35-25)11-21-12-22(42-27(21)23)15-37-26(40)8-2-17-1-7-24(33)36-14-17;26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14;6-3-5-4-7-1-2-8-5;/h1-14,16H,15H2,(H2,33,36)(H,35,38)(H,37,40)(H,39,41);1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34);1-2,4H,3,6H2;1H4/b2*8-2+;;
InChIKeyJKCQJDLQRWYFEQ-DPGNIVQXSA-N
XLogP10.67
TPSA318.31 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001180.14
LogP ≤ 510.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine with MolForge

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Related Compounds

(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763910
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763916
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluoropyridin-4-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86765003
4-[2-[[[(E)-3-(6-aminopyridin-3-yl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid
CID 117779221
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 117779360
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 117779685
4-[4-[2-[[3-(6-Amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-3,3-dimethylpiperazine-1-carboxylic acid
CID 117780893
4-[6-[2-[[3-(6-Amino-3-pyridinyl)prop-2-enoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
CID 117781087
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 117806650
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylpyridin-3-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 117806844
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 117806932
3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123229821

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine?
The IUPAC name of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine (CID 158939873) is 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine.
What is the SMILES notation for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine?
The canonical SMILES for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine is C.NCc1cnccn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)NNc5cnccn5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine?
The InChIKey is JKCQJDLQRWYFEQ-DPGNIVQXSA-N. The full InChI is InChI=1S/C29H22F3N7O3.C25H18F3N3O4.C5H7N3.CH4/c30-29(31,32)23-13-20(18-3-5-19(6-4-18)28(41)39-38-25-16-34-9-10-35-25)11-21-12-22(42-27(21)23)15-37-26(40)8-2-17-1-7-24(33)36-14-17;26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14;6-3-5-4-7-1-2-8-5;/h1-14,16H,15H2,(H2,33,36)(H,35,38)(H,37,40)(H,39,41);1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34);1-2,4H,3,6H2;1H4/b2*8-2+;;.
What are the key properties of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine?
4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine has a molecular weight of 1180.14 g/mol, XLogP of 10.67, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyrazin-2-ylmethanamine is sourced from PubChem (CID 158939873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).