1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C29H31FN2O3 — CID 90374056

About 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 90374056) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 90374056
• Molecular Formula: C29H31FN2O3
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.23
• IUPAC Name: 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@]12CCC3c4ccc(C(=O)NCC5(C(=O)O)CC5)cc4CCC3C1CC=C2c1cncc(F)c1
• InChI: InChI=1S/C29H31FN2O3/c1-28-9-8-22-21-4-3-18(26(33)32-16-29(10-11-29)27(34)35)12-17(21)2-5-23(22)25(28)7-6-24(28)19-13-20(30)15-31-14-19/h3-4,6,12-15,22-23,25H,2,5,7-11,16H2,1H3,(H,32,33)(H,34,35)/t22?,23?,25?,28-/m1/s1
• InChIKey: ASZNCXZWBADORP-CJGQHLRGSA-N
• XLogP: 5.36
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 90374056) is 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is C[C@]12CCC3c4ccc(C(=O)NCC5(C(=O)O)CC5)cc4CCC3C1CC=C2c1cncc(F)c1.

What is the InChIKey of 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is ASZNCXZWBADORP-CJGQHLRGSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-28-9-8-22-21-4-3-18(26(33)32-16-29(10-11-29)27(34)35)12-17(21)2-5-23(22)25(28)7-6-24(28)19-13-20(30)15-31-14-19/h3-4,6,12-15,22-23,25H,2,5,7-11,16H2,1H3,(H,32,33)(H,34,35)/t22?,23?,25?,28-/m1/s1.

What are the key properties of 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90374056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).