[(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone

C33H40FN7O4S — CID 58375410

IUPAC[(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone
SMILESCOc1cc(C2CCN(C(=O)[C@H]3CC[C@@H](F)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1
InChIInChI=1S/C33H40FN7O4S/c1-20(2)46(43,44)29-8-6-5-7-26(29)37-33-39-32(38-30-11-14-35-41(30)33)36-27-17-21(3)25(19-28(27)45-4)22-12-15-40(16-13-22)31(42)23-9-10-24(34)18-23/h5-8,11,14,17,19-20,22-24H,9-10,12-13,15-16,18H2,1-4H3,(H2,36,37,38,39)/t23-,24+/m0/s1
InChIKeyZICNVYPYRWNPIL-BJKOFHAPSA-N
MW649.79 g/mol
LogP5.95
Rot. Bonds9

About [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone

[(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone (PubChem CID 58375410) has the molecular formula C33H40FN7O4S and a molecular weight of 649.79 g/mol. Its IUPAC name is [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone
PubChem CID58375410
Molecular FormulaC33H40FN7O4S
Molecular Weight649.79 g/mol
Exact Mass649.28
IUPAC Name[(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone
SMILESCOc1cc(C2CCN(C(=O)[C@H]3CC[C@@H](F)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1
InChIInChI=1S/C33H40FN7O4S/c1-20(2)46(43,44)29-8-6-5-7-26(29)37-33-39-32(38-30-11-14-35-41(30)33)36-27-17-21(3)25(19-28(27)45-4)22-12-15-40(16-13-22)31(42)23-9-10-24(34)18-23/h5-8,11,14,17,19-20,22-24H,9-10,12-13,15-16,18H2,1-4H3,(H2,36,37,38,39)/t23-,24+/m0/s1
InChIKeyZICNVYPYRWNPIL-BJKOFHAPSA-N
XLogP5.95
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

Empesertib
CID 71599640
N~6~-[5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]-2h-Pyrazolo[3,4-D]pyrimidine-4,6-Diamine
CID 25160544
N6-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 25160548
N6-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 44467827
N6-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine
CID 44467963
2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 66574857
(2S)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
CID 124672819
US9555022, Example 02.18
CID 68002586
2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanamide
CID 156016456
2-imidazol-1-yl-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone
CID 44467029
1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 44467031
[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 44467032

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone (CID 58375410) is [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone is COc1cc(C2CCN(C(=O)[C@H]3CC[C@@H](F)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.
What is the InChIKey of [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone?
The InChIKey is ZICNVYPYRWNPIL-BJKOFHAPSA-N. The full InChI is InChI=1S/C33H40FN7O4S/c1-20(2)46(43,44)29-8-6-5-7-26(29)37-33-39-32(38-30-11-14-35-41(30)33)36-27-17-21(3)25(19-28(27)45-4)22-12-15-40(16-13-22)31(42)23-9-10-24(34)18-23/h5-8,11,14,17,19-20,22-24H,9-10,12-13,15-16,18H2,1-4H3,(H2,36,37,38,39)/t23-,24+/m0/s1.
What are the key properties of [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone?
[(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone has a molecular weight of 649.79 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-fluorocyclopentyl]-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58375410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).