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

C23H31FN8O — CID 58029638

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cnn(CC(C)F)c3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H31FN8O/c1-15-11-32-21(27-22(15)29-8-6-18(25)14-29)9-19(28-32)20-5-3-4-7-31(20)23(33)17-10-26-30(13-17)12-16(2)24/h9-11,13,16,18,20H,3-8,12,14,25H2,1-2H3/t16?,18-,20-/m0/s1
InChIKeyQCSYRVNCFIOMBW-WNPSOCMYSA-N
MW454.55 g/mol
LogP2.50
Rot. Bonds5

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone (PubChem CID 58029638) has the molecular formula C23H31FN8O and a molecular weight of 454.55 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]-[1-(2-fluoropropyl)pyrazol-4-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]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone
PubChem CID58029638
Molecular FormulaC23H31FN8O
Molecular Weight454.55 g/mol
Exact Mass454.26
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cnn(CC(C)F)c3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H31FN8O/c1-15-11-32-21(27-22(15)29-8-6-18(25)14-29)9-19(28-32)20-5-3-4-7-31(20)23(33)17-10-26-30(13-17)12-16(2)24/h9-11,13,16,18,20H,3-8,12,14,25H2,1-2H3/t16?,18-,20-/m0/s1
InChIKeyQCSYRVNCFIOMBW-WNPSOCMYSA-N
XLogP2.50
TPSA97.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-[1-(2-fluoropropyl)pyrazol-4-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]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone (CID 58029638) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-4-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]-[1-(2-fluoropropyl)pyrazol-4-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]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cnn(CC(C)F)c3)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]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone?
The InChIKey is QCSYRVNCFIOMBW-WNPSOCMYSA-N. The full InChI is InChI=1S/C23H31FN8O/c1-15-11-32-21(27-22(15)29-8-6-18(25)14-29)9-19(28-32)20-5-3-4-7-31(20)23(33)17-10-26-30(13-17)12-16(2)24/h9-11,13,16,18,20H,3-8,12,14,25H2,1-2H3/t16?,18-,20-/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]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone has a molecular weight of 454.55 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 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]-[1-(2-fluoropropyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 58029638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).