4-[3a-[(5-fluoro-2-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 77467800

IUPAC4-[3a-[(5-fluoro-2-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(NCc3ccc(F)cn3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C42H55FN2O2/c1-26(2)31-16-21-42(45-25-30-13-12-29(43)24-44-30)23-22-40(6)33(36(31)42)14-15-35-39(5)19-17-32(27-8-10-28(11-9-27)37(46)47)38(3,4)34(39)18-20-41(35,40)7/h8-13,17,24,31,33-36,45H,1,14-16,18-23,25H2,2-7H3,(H,46,47)
InChIKeyMCVVWCXSCNPFMG-UHFFFAOYSA-N
MW638.91 g/mol
LogP10.11
Rot. Bonds6

About 4-[3a-[(5-fluoro-2-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-[(5-fluoro-2-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 77467800) has the molecular formula C42H55FN2O2 and a molecular weight of 638.91 g/mol. Its IUPAC name is 4-[3a-[(5-fluoro-2-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-[(5-fluoro-2-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 CID77467800
Molecular FormulaC42H55FN2O2
Molecular Weight638.91 g/mol
Exact Mass638.42
IUPAC Name4-[3a-[(5-fluoro-2-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(NCc3ccc(F)cn3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C42H55FN2O2/c1-26(2)31-16-21-42(45-25-30-13-12-29(43)24-44-30)23-22-40(6)33(36(31)42)14-15-35-39(5)19-17-32(27-8-10-28(11-9-27)37(46)47)38(3,4)34(39)18-20-41(35,40)7/h8-13,17,24,31,33-36,45H,1,14-16,18-23,25H2,2-7H3,(H,46,47)
InChIKeyMCVVWCXSCNPFMG-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3a-[(5-fluoro-2-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[(5-fluoro-2-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-[(5-fluoro-2-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 77467800) is 4-[3a-[(5-fluoro-2-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-[(5-fluoro-2-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-[(5-fluoro-2-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(NCc3ccc(F)cn3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[3a-[(5-fluoro-2-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 MCVVWCXSCNPFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55FN2O2/c1-26(2)31-16-21-42(45-25-30-13-12-29(43)24-44-30)23-22-40(6)33(36(31)42)14-15-35-39(5)19-17-32(27-8-10-28(11-9-27)37(46)47)38(3,4)34(39)18-20-41(35,40)7/h8-13,17,24,31,33-36,45H,1,14-16,18-23,25H2,2-7H3,(H,46,47).
What are the key properties of 4-[3a-[(5-fluoro-2-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-[(5-fluoro-2-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-[(5-fluoro-2-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 77467800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).