[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone

C23H30F2N8O — CID 58029891

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)n(CC(F)F)n3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H30F2N8O/c1-14-11-33-21(27-22(14)30-8-6-16(26)12-30)10-17(28-33)19-5-3-4-7-31(19)23(34)18-9-15(2)32(29-18)13-20(24)25/h9-11,16,19-20H,3-8,12-13,26H2,1-2H3/t16-,19-/m0/s1
InChIKeyIDPGFAHDHWHOQL-LPHOPBHVSA-N
MW472.54 g/mol
LogP2.71
Rot. Bonds5

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 58029891) has the molecular formula C23H30F2N8O and a molecular weight of 472.54 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-(2,2-difluoroethyl)-5-methylpyrazol-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]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone
PubChem CID58029891
Molecular FormulaC23H30F2N8O
Molecular Weight472.54 g/mol
Exact Mass472.25
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)n(CC(F)F)n3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H30F2N8O/c1-14-11-33-21(27-22(14)30-8-6-16(26)12-30)10-17(28-33)19-5-3-4-7-31(19)23(34)18-9-15(2)32(29-18)13-20(24)25/h9-11,16,19-20H,3-8,12-13,26H2,1-2H3/t16-,19-/m0/s1
InChIKeyIDPGFAHDHWHOQL-LPHOPBHVSA-N
XLogP2.71
TPSA97.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.71
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-(2,2-difluoroethyl)-5-methylpyrazol-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]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone (CID 58029891) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2,2-difluoroethyl)-5-methylpyrazol-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]-[1-(2,2-difluoroethyl)-5-methylpyrazol-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]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)n(CC(F)F)n3)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-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is IDPGFAHDHWHOQL-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H30F2N8O/c1-14-11-33-21(27-22(14)30-8-6-16(26)12-30)10-17(28-33)19-5-3-4-7-31(19)23(34)18-9-15(2)32(29-18)13-20(24)25/h9-11,16,19-20H,3-8,12-13,26H2,1-2H3/t16-,19-/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-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 472.54 g/mol, XLogP of 2.71, 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-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 58029891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).