(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C27H31N5O3 — CID 126697835

IUPAC(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(-n2cc(CC3(C(=O)Nc4cccc(/C=C/C(=O)O)c4)CCCCC3)cn2)cn1
InChIInChI=1S/C27H31N5O3/c1-31(2)24-11-10-23(18-28-24)32-19-21(17-29-32)16-27(13-4-3-5-14-27)26(35)30-22-8-6-7-20(15-22)9-12-25(33)34/h6-12,15,17-19H,3-5,13-14,16H2,1-2H3,(H,30,35)(H,33,34)/b12-9+
InChIKeyRNAAQKHNOUOOSH-FMIVXFBMSA-N
MW473.58 g/mol
LogP4.56
Rot. Bonds8

About (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 126697835) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID126697835
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(-n2cc(CC3(C(=O)Nc4cccc(/C=C/C(=O)O)c4)CCCCC3)cn2)cn1
InChIInChI=1S/C27H31N5O3/c1-31(2)24-11-10-23(18-28-24)32-19-21(17-29-32)16-27(13-4-3-5-14-27)26(35)30-22-8-6-7-20(15-22)9-12-25(33)34/h6-12,15,17-19H,3-5,13-14,16H2,1-2H3,(H,30,35)(H,33,34)/b12-9+
InChIKeyRNAAQKHNOUOOSH-FMIVXFBMSA-N
XLogP4.56
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 126696291
(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367862
(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid
CID 135316414
methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310419
methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310465
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)-3-methoxyphenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310397
(E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 155060841
(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367840
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310431
(E)-3-[5-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]-2-methylphenyl]prop-2-enoic acid
CID 135310190
ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 174158665
(E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 155060761

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 126697835) is (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is CN(C)c1ccc(-n2cc(CC3(C(=O)Nc4cccc(/C=C/C(=O)O)c4)CCCCC3)cn2)cn1.
What is the InChIKey of (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is RNAAQKHNOUOOSH-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-31(2)24-11-10-23(18-28-24)32-19-21(17-29-32)16-27(13-4-3-5-14-27)26(35)30-22-8-6-7-20(15-22)9-12-25(33)34/h6-12,15,17-19H,3-5,13-14,16H2,1-2H3,(H,30,35)(H,33,34)/b12-9+.
What are the key properties of (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 473.58 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 126697835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).