(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid

C28H28N4O3 — CID 118367863

IUPAC(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCn1ncc2cc3cccc(CN(C(=O)C4CCCCC4)c4cncc(/C=C/C(=O)O)c4)c3cc21
InChIInChI=1S/C28H28N4O3/c1-31-26-14-25-21(13-23(26)16-30-31)8-5-9-22(25)18-32(28(35)20-6-3-2-4-7-20)24-12-19(15-29-17-24)10-11-27(33)34/h5,8-17,20H,2-4,6-7,18H2,1H3,(H,33,34)/b11-10+
InChIKeyZRIDWAFUOFLKHJ-ZHACJKMWSA-N
MW468.56 g/mol
LogP5.33
Rot. Bonds6

About (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 118367863) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID118367863
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCn1ncc2cc3cccc(CN(C(=O)C4CCCCC4)c4cncc(/C=C/C(=O)O)c4)c3cc21
InChIInChI=1S/C28H28N4O3/c1-31-26-14-25-21(13-23(26)16-30-31)8-5-9-22(25)18-32(28(35)20-6-3-2-4-7-20)24-12-19(15-29-17-24)10-11-27(33)34/h5,8-17,20H,2-4,6-7,18H2,1H3,(H,33,34)/b11-10+
InChIKeyZRIDWAFUOFLKHJ-ZHACJKMWSA-N
XLogP5.33
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118367864
N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide
CID 153440518
(E)-3-[3-[cyclohexanecarbonyl-[(9-fluoro-1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 118367878
methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-4-[3-[[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-pyridinyl]-[(1-methylbenzo[f]indazol-8-yl)methyl]carbamoyl]cyclohexyl]phenyl]prop-2-enoate
CID 146199406
(E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118367807
(E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-8-fluoronaphthalen-1-yl]methyl]amino]phenyl]prop-2-enoic acid
CID 126643532
methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate
CID 144922248
(E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid
CID 118367759
methyl (E)-3-[5-[(3-hydroxycyclohexanecarbonyl)-[[1-(1-methylindazol-5-yl)piperidin-4-yl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 126716522
methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 118370854
3-[3-[[4-(1,2-benzoxazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 163876107
N-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]benzamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]benzamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 161363910

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 118367863) is (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid is Cn1ncc2cc3cccc(CN(C(=O)C4CCCCC4)c4cncc(/C=C/C(=O)O)c4)c3cc21.
What is the InChIKey of (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZRIDWAFUOFLKHJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-31-26-14-25-21(13-23(26)16-30-31)8-5-9-22(25)18-32(28(35)20-6-3-2-4-7-20)24-12-19(15-29-17-24)10-11-27(33)34/h5,8-17,20H,2-4,6-7,18H2,1H3,(H,33,34)/b11-10+.
What are the key properties of (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 468.56 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118367863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).