[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone

C24H35FN8O — CID 140573407

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3NNC4CCC(F)CC43)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H35FN8O/c1-14-12-33-21(27-23(14)31-9-7-16(26)13-31)11-19(30-33)20-4-2-3-8-32(20)24(34)22-17-10-15(25)5-6-18(17)28-29-22/h11-12,15-18,20,22,28-29H,2-10,13,26H2,1H3/t15?,16-,17?,18?,20-,22?/m0/s1
InChIKeyAFOMCSYFYFCJTR-SWSVYGIISA-N
MW470.60 g/mol
LogP1.61
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone (PubChem CID 140573407) has the molecular formula C24H35FN8O and a molecular weight of 470.60 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone
PubChem CID140573407
Molecular FormulaC24H35FN8O
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3NNC4CCC(F)CC43)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H35FN8O/c1-14-12-33-21(27-23(14)31-9-7-16(26)13-31)11-19(30-33)20-4-2-3-8-32(20)24(34)22-17-10-15(25)5-6-18(17)28-29-22/h11-12,15-18,20,22,28-29H,2-10,13,26H2,1H3/t15?,16-,17?,18?,20-,22?/m0/s1
InChIKeyAFOMCSYFYFCJTR-SWSVYGIISA-N
XLogP1.61
TPSA103.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone with MolForge

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Related Compounds

7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 129012679
7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 134822881
4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 134822889
US9777000, Example 3.53
CID 138961722
6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 156600451
N-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 146012268
1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
CID 134822708
1-[4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 134822715
4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
CID 134822716
7-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 134822906
4,5,6,7-tetrahydro-1H-indazol-3-yl-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 16670633
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
CID 56597528

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone (CID 140573407) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3NNC4CCC(F)CC43)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone?
The InChIKey is AFOMCSYFYFCJTR-SWSVYGIISA-N. The full InChI is InChI=1S/C24H35FN8O/c1-14-12-33-21(27-23(14)31-9-7-16(26)13-31)11-19(30-33)20-4-2-3-8-32(20)24(34)22-17-10-15(25)5-6-18(17)28-29-22/h11-12,15-18,20,22,28-29H,2-10,13,26H2,1H3/t15?,16-,17?,18?,20-,22?/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone has a molecular weight of 470.60 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 140573407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).