(E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid

C32H33FN2O3 — CID 126643631

IUPAC(E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
SMILES[2H][C@@H](c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C32H33FN2O3/c1-34(2)28-12-10-25(11-13-28)24-7-3-21(4-8-24)20-35(32(38)30-18-22-5-9-26(30)15-22)29-17-23(6-14-31(36)37)16-27(33)19-29/h3-4,6-8,10-14,16-17,19,22,26,30H,5,9,15,18,20H2,1-2H3,(H,36,37)/b14-6+/t22-,26+,30-/m0/s1/i20D/t20-,22-,26+,30-
InChIKeyCQQLDFAHXXQEFN-MGIJPTPRSA-N
MW513.63 g/mol
LogP6.63
Rot. Bonds8

About (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 126643631) has the molecular formula C32H33FN2O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID126643631
Molecular FormulaC32H33FN2O3
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name(E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
SMILES[2H][C@@H](c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C32H33FN2O3/c1-34(2)28-12-10-25(11-13-28)24-7-3-21(4-8-24)20-35(32(38)30-18-22-5-9-26(30)15-22)29-17-23(6-14-31(36)37)16-27(33)19-29/h3-4,6-8,10-14,16-17,19,22,26,30H,5,9,15,18,20H2,1-2H3,(H,36,37)/b14-6+/t22-,26+,30-/m0/s1/i20D/t20-,22-,26+,30-
InChIKeyCQQLDFAHXXQEFN-MGIJPTPRSA-N
XLogP6.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid (CID 126643631) is (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid is [2H][C@@H](c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(F)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is CQQLDFAHXXQEFN-MGIJPTPRSA-N. The full InChI is InChI=1S/C32H33FN2O3/c1-34(2)28-12-10-25(11-13-28)24-7-3-21(4-8-24)20-35(32(38)30-18-22-5-9-26(30)15-22)29-17-23(6-14-31(36)37)16-27(33)19-29/h3-4,6-8,10-14,16-17,19,22,26,30H,5,9,15,18,20H2,1-2H3,(H,36,37)/b14-6+/t22-,26+,30-/m0/s1/i20D/t20-,22-,26+,30-.
What are the key properties of (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 513.63 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 126643631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).