(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid

C34H35FN6O5 — CID 118731232

IUPAC(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)cnc1/C=C/C(=O)O
InChIInChI=1S/C34H35FN6O5/c1-20-24-17-21(9-13-27(24)41(23-7-4-3-5-8-23)30(20)25-11-10-22(35)18-36-25)31(44)40-34(15-6-16-34)33(45)39-28-19-37-26(12-14-29(42)43)32(38-28)46-2/h9-14,17-19,23H,3-8,15-16H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b14-12+
InChIKeyTXLZCOVCTPXJEK-WYMLVPIESA-N
MW626.69 g/mol
LogP5.84
Rot. Bonds9

About (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid

(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid (PubChem CID 118731232) has the molecular formula C34H35FN6O5 and a molecular weight of 626.69 g/mol. Its IUPAC name is (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid
PubChem CID118731232
Molecular FormulaC34H35FN6O5
Molecular Weight626.69 g/mol
Exact Mass626.27
IUPAC Name(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)cnc1/C=C/C(=O)O
InChIInChI=1S/C34H35FN6O5/c1-20-24-17-21(9-13-27(24)41(23-7-4-3-5-8-23)30(20)25-11-10-22(35)18-36-25)31(44)40-34(15-6-16-34)33(45)39-28-19-37-26(12-14-29(42)43)32(38-28)46-2/h9-14,17-19,23H,3-8,15-16H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b14-12+
InChIKeyTXLZCOVCTPXJEK-WYMLVPIESA-N
XLogP5.84
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid (CID 118731232) is (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid is COc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)cnc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid?
The InChIKey is TXLZCOVCTPXJEK-WYMLVPIESA-N. The full InChI is InChI=1S/C34H35FN6O5/c1-20-24-17-21(9-13-27(24)41(23-7-4-3-5-8-23)30(20)25-11-10-22(35)18-36-25)31(44)40-34(15-6-16-34)33(45)39-28-19-37-26(12-14-29(42)43)32(38-28)46-2/h9-14,17-19,23H,3-8,15-16H2,1-2H3,(H,40,44)(H,42,43)(H,38,39,45)/b14-12+.
What are the key properties of (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid?
(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid has a molecular weight of 626.69 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-methoxypyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118731232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).