[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone

C24H31FN6O — CID 131996411

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone
SMILESCC1=CC(F)=C(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)CC1
InChIInChI=1S/C24H31FN6O/c1-15-6-7-18(19(25)11-15)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-17(26)14-29/h11-13,17,21H,3-10,14,26H2,1-2H3/t17-,21-/m0/s1
InChIKeyZWLVVJWFKUFJCH-UWJYYQICSA-N
MW438.55 g/mol
LogP3.59
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone (PubChem CID 131996411) has the molecular formula C24H31FN6O and a molecular weight of 438.55 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]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-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]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone
PubChem CID131996411
Molecular FormulaC24H31FN6O
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone
SMILESCC1=CC(F)=C(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)CC1
InChIInChI=1S/C24H31FN6O/c1-15-6-7-18(19(25)11-15)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-17(26)14-29/h11-13,17,21H,3-10,14,26H2,1-2H3/t17-,21-/m0/s1
InChIKeyZWLVVJWFKUFJCH-UWJYYQICSA-N
XLogP3.59
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-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

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]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-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]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone (CID 131996411) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-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]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-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]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone is CC1=CC(F)=C(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)CC1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone?
The InChIKey is ZWLVVJWFKUFJCH-UWJYYQICSA-N. The full InChI is InChI=1S/C24H31FN6O/c1-15-6-7-18(19(25)11-15)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-17(26)14-29/h11-13,17,21H,3-10,14,26H2,1-2H3/t17-,21-/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]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone has a molecular weight of 438.55 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)methanone is sourced from PubChem (CID 131996411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).