3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine

C24H30F3N — CID 134149073

IUPAC3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine
SMILESC[C@]12CCC(F)(F)CC1CCC1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C24H30F3N/c1-22-9-10-24(26,27)12-16(22)3-4-18-20-6-5-19(15-11-17(25)14-28-13-15)23(20,2)8-7-21(18)22/h5,11,13-14,16,18,20-21H,3-4,6-10,12H2,1-2H3/t16?,18?,20-,21-,22-,23+/m0/s1
InChIKeyKQTZTVRFAFKOMU-AMZHVLLSSA-N
MW389.51 g/mol
LogP6.89
Rot. Bonds1

About 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine

3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine (PubChem CID 134149073) has the molecular formula C24H30F3N and a molecular weight of 389.51 g/mol. Its IUPAC name is 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine.

Molecular Properties

Compound Name3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine
PubChem CID134149073
Molecular FormulaC24H30F3N
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine
SMILESC[C@]12CCC(F)(F)CC1CCC1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
InChIInChI=1S/C24H30F3N/c1-22-9-10-24(26,27)12-16(22)3-4-18-20-6-5-19(15-11-17(25)14-28-13-15)23(20,2)8-7-21(18)22/h5,11,13-14,16,18,20-21H,3-4,6-10,12H2,1-2H3/t16?,18?,20-,21-,22-,23+/m0/s1
InChIKeyKQTZTVRFAFKOMU-AMZHVLLSSA-N
XLogP6.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.51
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine?
The IUPAC name of 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine (CID 134149073) is 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine.
What is the SMILES notation for 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine?
The canonical SMILES for 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine is C[C@]12CCC(F)(F)CC1CCC1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12.
What is the InChIKey of 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine?
The InChIKey is KQTZTVRFAFKOMU-AMZHVLLSSA-N. The full InChI is InChI=1S/C24H30F3N/c1-22-9-10-24(26,27)12-16(22)3-4-18-20-6-5-19(15-11-17(25)14-28-13-15)23(20,2)8-7-21(18)22/h5,11,13-14,16,18,20-21H,3-4,6-10,12H2,1-2H3/t16?,18?,20-,21-,22-,23+/m0/s1.
What are the key properties of 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine?
3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine has a molecular weight of 389.51 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine is sourced from PubChem (CID 134149073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).