[(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

C22H28F2N8O — CID 56597528

IUPAC[(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
SMILESCc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n(C(F)F)n1
InChIInChI=1S/C22H28F2N8O/c1-13-11-31-19(26-20(13)29-8-6-15(25)12-29)10-16(28-31)17-5-3-4-7-30(17)21(33)18-9-14(2)27-32(18)22(23)24/h9-11,15,17,22H,3-8,12,25H2,1-2H3/t15-,17-/m0/s1
InChIKeyCTXLTGXRDDRSJQ-RDJZCZTQSA-N
MW458.52 g/mol
LogP2.84
Rot. Bonds4

About [(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

[(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 (PubChem CID 56597528) has the molecular formula C22H28F2N8O and a molecular weight of 458.52 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-(difluoromethyl)-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]-[2-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
PubChem CID56597528
Molecular FormulaC22H28F2N8O
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Name[(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
SMILESCc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n(C(F)F)n1
InChIInChI=1S/C22H28F2N8O/c1-13-11-31-19(26-20(13)29-8-6-15(25)12-29)10-16(28-31)17-5-3-4-7-30(17)21(33)18-9-14(2)27-32(18)22(23)24/h9-11,15,17,22H,3-8,12,25H2,1-2H3/t15-,17-/m0/s1
InChIKeyCTXLTGXRDDRSJQ-RDJZCZTQSA-N
XLogP2.84
TPSA97.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.84
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]-[2-(difluoromethyl)-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]-[2-(difluoromethyl)-5-methylpyrazol-3-yl]methanone (CID 56597528) is [(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.
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-(difluoromethyl)-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]-[2-(difluoromethyl)-5-methylpyrazol-3-yl]methanone is Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n(C(F)F)n1.
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-(difluoromethyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is CTXLTGXRDDRSJQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H28F2N8O/c1-13-11-31-19(26-20(13)29-8-6-15(25)12-29)10-16(28-31)17-5-3-4-7-30(17)21(33)18-9-14(2)27-32(18)22(23)24/h9-11,15,17,22H,3-8,12,25H2,1-2H3/t15-,17-/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-(difluoromethyl)-5-methylpyrazol-3-yl]methanone?
[(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 has a molecular weight of 458.52 g/mol, XLogP of 2.84, 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]-[2-(difluoromethyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 56597528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).