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

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

(E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 126643471) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID	126643471
Molecular Formula	C31H32FN3O3
Molecular Weight	513.61 g/mol
Exact Mass	513.24
IUPAC Name	(E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILES	CN(C)c1ccc(-c2ccc(CN(C(=O)[C@@H]3C[C@@H]4CC[C@H]3C4)c3cncc(/C=C/C(=O)O)c3)c(F)c2)cc1
InChI	InChI=1S/C31H32FN3O3/c1-34(2)26-10-8-22(9-11-26)23-6-7-25(29(32)16-23)19-35(31(38)28-15-20-3-5-24(28)13-20)27-14-21(17-33-18-27)4-12-30(36)37/h4,6-12,14,16-18,20,24,28H,3,5,13,15,19H2,1-2H3,(H,36,37)/b12-4+/t20-,24+,28-/m1/s1
InChIKey	DEDLQUFFLVPDGP-WXUIXVPWSA-N
XLogP	6.02
TPSA	73.74 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 126643471) is (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid is CN(C)c1ccc(-c2ccc(CN(C(=O)[C@@H]3C[C@@H]4CC[C@H]3C4)c3cncc(/C=C/C(=O)O)c3)c(F)c2)cc1.

What is the InChIKey of (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid?

The InChIKey is DEDLQUFFLVPDGP-WXUIXVPWSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-34(2)26-10-8-22(9-11-26)23-6-7-25(29(32)16-23)19-35(31(38)28-15-20-3-5-24(28)13-20)27-14-21(17-33-18-27)4-12-30(36)37/h4,6-12,14,16-18,20,24,28H,3,5,13,15,19H2,1-2H3,(H,36,37)/b12-4+/t20-,24+,28-/m1/s1.

What are the key properties of (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid?

(E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 513.61 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 126643471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).