(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one

C32H30F3N5O3 — CID 157267906

IUPAC(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C(=O)N1CC1(C(F)(F)F)CC1
InChIInChI=1S/C32H30F3N5O3/c1-18-23(19-5-3-2-4-6-19)10-20(28(42)40(18)16-30(7-8-30)32(33,34)35)11-26(41)22-9-21-12-31(13-25(21)37-14-22)24-15-36-17-38-27(24)39-29(31)43/h2-6,9,14-15,17-18,20,23H,7-8,10-13,16H2,1H3,(H,36,38,39,43)/t18-,20-,23-,31+/m1/s1
InChIKeyUWSFNZVHQIANNU-UMFAPNIKSA-N
MW589.62 g/mol
LogP4.80
Rot. Bonds6

About (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one

(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 157267906) has the molecular formula C32H30F3N5O3 and a molecular weight of 589.62 g/mol. Its IUPAC name is (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one
PubChem CID157267906
Molecular FormulaC32H30F3N5O3
Molecular Weight589.62 g/mol
Exact Mass589.23
IUPAC Name(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C(=O)N1CC1(C(F)(F)F)CC1
InChIInChI=1S/C32H30F3N5O3/c1-18-23(19-5-3-2-4-6-19)10-20(28(42)40(18)16-30(7-8-30)32(33,34)35)11-26(41)22-9-21-12-31(13-25(21)37-14-22)24-15-36-17-38-27(24)39-29(31)43/h2-6,9,14-15,17-18,20,23H,7-8,10-13,16H2,1H3,(H,36,38,39,43)/t18-,20-,23-,31+/m1/s1
InChIKeyUWSFNZVHQIANNU-UMFAPNIKSA-N
XLogP4.80
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?
The IUPAC name of (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 157267906) is (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one.
What is the SMILES notation for (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?
The canonical SMILES for (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one is C[C@@H]1[C@H](c2ccccc2)C[C@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C(=O)N1CC1(C(F)(F)F)CC1.
What is the InChIKey of (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?
The InChIKey is UWSFNZVHQIANNU-UMFAPNIKSA-N. The full InChI is InChI=1S/C32H30F3N5O3/c1-18-23(19-5-3-2-4-6-19)10-20(28(42)40(18)16-30(7-8-30)32(33,34)35)11-26(41)22-9-21-12-31(13-25(21)37-14-22)24-15-36-17-38-27(24)39-29(31)43/h2-6,9,14-15,17-18,20,23H,7-8,10-13,16H2,1H3,(H,36,38,39,43)/t18-,20-,23-,31+/m1/s1.
What are the key properties of (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?
(6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 589.62 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-3-yl]acetyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 157267906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).