4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C42H55FN2O2 — CID 77467859

IUPAC4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)C1CCC2(NCc3ccnc(F)c3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C42H55FN2O2/c1-26(2)30-14-20-42(45-25-27-17-23-44-35(43)24-27)22-21-40(6)32(36(30)42)12-13-34-39(5)18-15-31(28-8-10-29(11-9-28)37(46)47)38(3,4)33(39)16-19-41(34,40)7/h8-11,15,17,23-24,30,32-34,36,45H,1,12-14,16,18-22,25H2,2-7H3,(H,46,47)
InChIKeyKFFLBXRSEXZHED-UHFFFAOYSA-N
MW638.91 g/mol
LogP10.11
Rot. Bonds6

About 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 77467859) has the molecular formula C42H55FN2O2 and a molecular weight of 638.91 g/mol. Its IUPAC name is 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID77467859
Molecular FormulaC42H55FN2O2
Molecular Weight638.91 g/mol
Exact Mass638.42
IUPAC Name4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)C1CCC2(NCc3ccnc(F)c3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C42H55FN2O2/c1-26(2)30-14-20-42(45-25-27-17-23-44-35(43)24-27)22-21-40(6)32(36(30)42)12-13-34-39(5)18-15-31(28-8-10-29(11-9-28)37(46)47)38(3,4)33(39)16-19-41(34,40)7/h8-11,15,17,23-24,30,32-34,36,45H,1,12-14,16,18-22,25H2,2-7H3,(H,46,47)
InChIKeyKFFLBXRSEXZHED-UHFFFAOYSA-N
XLogP10.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.91
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 77467859) is 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)C1CCC2(NCc3ccnc(F)c3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is KFFLBXRSEXZHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55FN2O2/c1-26(2)30-14-20-42(45-25-27-17-23-44-35(43)24-27)22-21-40(6)32(36(30)42)12-13-34-39(5)18-15-31(28-8-10-29(11-9-28)37(46)47)38(3,4)33(39)16-19-41(34,40)7/h8-11,15,17,23-24,30,32-34,36,45H,1,12-14,16,18-22,25H2,2-7H3,(H,46,47).
What are the key properties of 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 638.91 g/mol, XLogP of 10.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3a-[(2-fluoro-4-pyridinyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 77467859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).