1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone

C26H34F2N4O2 — CID 163815760

IUPAC1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
SMILESC[C@]12CC[C@H]3C(CC[C@@H]4C[C@@](O)(C(F)F)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1nc2ccncc2n1
InChIInChI=1S/C26H34F2N4O2/c1-25-9-6-17-16-7-10-26(34,24(27)28)12-15(16)2-3-18(17)19(25)4-5-20(25)23(33)14-32-30-21-8-11-29-13-22(21)31-32/h8,11,13,15-20,24,34H,2-7,9-10,12,14H2,1H3/t15-,16+,17-,18?,19+,20-,25+,26-/m1/s1
InChIKeyNREMNKSEKATKJU-OWSWMPGDSA-N
MW472.58 g/mol
LogP4.66
Rot. Bonds4

About 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone

1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone (PubChem CID 163815760) has the molecular formula C26H34F2N4O2 and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
PubChem CID163815760
Molecular FormulaC26H34F2N4O2
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
SMILESC[C@]12CC[C@H]3C(CC[C@@H]4C[C@@](O)(C(F)F)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1nc2ccncc2n1
InChIInChI=1S/C26H34F2N4O2/c1-25-9-6-17-16-7-10-26(34,24(27)28)12-15(16)2-3-18(17)19(25)4-5-20(25)23(33)14-32-30-21-8-11-29-13-22(21)31-32/h8,11,13,15-20,24,34H,2-7,9-10,12,14H2,1H3/t15-,16+,17-,18?,19+,20-,25+,26-/m1/s1
InChIKeyNREMNKSEKATKJU-OWSWMPGDSA-N
XLogP4.66
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[4,5-b]pyridin-1-ylethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[4,5-b]pyridin-1-ylethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-1-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 158606820
1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 123769010
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 139393576
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118548454
2-(5-fluorobenzotriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86298009
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,3-c]pyridin-2-ylethanone
CID 123410188
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-5-yl)ethanone
CID 118965661
1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone
CID 123264888
1-[(3R,5S,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-3-yl)ethanone
CID 175637660
(3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442743
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone
CID 123683467
1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442429

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone?
The IUPAC name of 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone (CID 163815760) is 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone?
The canonical SMILES for 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone is C[C@]12CC[C@H]3C(CC[C@@H]4C[C@@](O)(C(F)F)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1nc2ccncc2n1.
What is the InChIKey of 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone?
The InChIKey is NREMNKSEKATKJU-OWSWMPGDSA-N. The full InChI is InChI=1S/C26H34F2N4O2/c1-25-9-6-17-16-7-10-26(34,24(27)28)12-15(16)2-3-18(17)19(25)4-5-20(25)23(33)14-32-30-21-8-11-29-13-22(21)31-32/h8,11,13,15-20,24,34H,2-7,9-10,12,14H2,1H3/t15-,16+,17-,18?,19+,20-,25+,26-/m1/s1.
What are the key properties of 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone?
1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone has a molecular weight of 472.58 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 163815760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).