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

C25H31FN6O2 — CID 58030204

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(1-fluoroethoxy)phenyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(OC(C)F)cc3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C25H31FN6O2/c1-16-14-32-23(28-24(16)30-12-10-19(27)15-30)13-21(29-32)22-5-3-4-11-31(22)25(33)18-6-8-20(9-7-18)34-17(2)26/h6-9,13-14,17,19,22H,3-5,10-12,15,27H2,1-2H3/t17?,19-,22-/m0/s1
InChIKeyBYPRZQUAVYPSHP-MWRVEUOJSA-N
MW466.56 g/mol
LogP3.64
Rot. Bonds5

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(1-fluoroethoxy)phenyl]methanone (PubChem CID 58030204) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 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]-[4-(1-fluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(1-fluoroethoxy)phenyl]methanone
PubChem CID58030204
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(1-fluoroethoxy)phenyl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(OC(C)F)cc3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C25H31FN6O2/c1-16-14-32-23(28-24(16)30-12-10-19(27)15-30)13-21(29-32)22-5-3-4-11-31(22)25(33)18-6-8-20(9-7-18)34-17(2)26/h6-9,13-14,17,19,22H,3-5,10-12,15,27H2,1-2H3/t17?,19-,22-/m0/s1
InChIKeyBYPRZQUAVYPSHP-MWRVEUOJSA-N
XLogP3.64
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-[4-(1-fluoroethoxy)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(1-fluoroethoxy)phenyl]methanone (CID 58030204) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(1-fluoroethoxy)phenyl]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]-[4-(1-fluoroethoxy)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(1-fluoroethoxy)phenyl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(OC(C)F)cc3)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]-[4-(1-fluoroethoxy)phenyl]methanone?
The InChIKey is BYPRZQUAVYPSHP-MWRVEUOJSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-16-14-32-23(28-24(16)30-12-10-19(27)15-30)13-21(29-32)22-5-3-4-11-31(22)25(33)18-6-8-20(9-7-18)34-17(2)26/h6-9,13-14,17,19,22H,3-5,10-12,15,27H2,1-2H3/t17?,19-,22-/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]-[4-(1-fluoroethoxy)phenyl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(1-fluoroethoxy)phenyl]methanone has a molecular weight of 466.56 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[4-(1-fluoroethoxy)phenyl]methanone is sourced from PubChem (CID 58030204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).