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

C23H30F2N8O — CID 58029538

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)(F)F)n(C)n3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H30F2N8O/c1-14-12-33-20(27-21(14)31-9-7-15(26)13-31)11-16(29-33)18-6-4-5-8-32(18)22(34)17-10-19(23(2,24)25)30(3)28-17/h10-12,15,18H,4-9,13,26H2,1-3H3/t15-,18-/m0/s1
InChIKeyPVMGQPXTRHKTMY-YJBOKZPZSA-N
MW472.54 g/mol
LogP2.79
Rot. Bonds4

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone (PubChem CID 58029538) 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]-[5-(1,1-difluoroethyl)-1-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]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone
PubChem CID58029538
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]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)(F)F)n(C)n3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H30F2N8O/c1-14-12-33-20(27-21(14)31-9-7-15(26)13-31)11-16(29-33)18-6-4-5-8-32(18)22(34)17-10-19(23(2,24)25)30(3)28-17/h10-12,15,18H,4-9,13,26H2,1-3H3/t15-,18-/m0/s1
InChIKeyPVMGQPXTRHKTMY-YJBOKZPZSA-N
XLogP2.79
TPSA97.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.79
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]-[5-(1,1-difluoroethyl)-1-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]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone (CID 58029538) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(1,1-difluoroethyl)-1-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]-[5-(1,1-difluoroethyl)-1-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]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)(F)F)n(C)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]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone?
The InChIKey is PVMGQPXTRHKTMY-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H30F2N8O/c1-14-12-33-20(27-21(14)31-9-7-15(26)13-31)11-16(29-33)18-6-4-5-8-32(18)22(34)17-10-19(23(2,24)25)30(3)28-17/h10-12,15,18H,4-9,13,26H2,1-3H3/t15-,18-/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-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 472.54 g/mol, XLogP of 2.79, 4 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]-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 58029538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).