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

C22H28F2N8O — CID 58029689

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)n(C(F)F)n3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C22H28F2N8O/c1-13-11-31-19(26-20(13)29-8-6-15(25)12-29)10-16(27-31)18-5-3-4-7-30(18)21(33)17-9-14(2)32(28-17)22(23)24/h9-11,15,18,22H,3-8,12,25H2,1-2H3/t15-,18-/m0/s1
InChIKeyBMENBABBCSSIMJ-YJBOKZPZSA-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]-[1-(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]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 58029689) 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]-[1-(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]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
PubChem CID58029689
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]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)n(C(F)F)n3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C22H28F2N8O/c1-13-11-31-19(26-20(13)29-8-6-15(25)12-29)10-16(27-31)18-5-3-4-7-30(18)21(33)17-9-14(2)32(28-17)22(23)24/h9-11,15,18,22H,3-8,12,25H2,1-2H3/t15-,18-/m0/s1
InChIKeyBMENBABBCSSIMJ-YJBOKZPZSA-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]-[1-(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]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone (CID 58029689) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(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]-[1-(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]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)n(C(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-(difluoromethyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is BMENBABBCSSIMJ-YJBOKZPZSA-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(27-31)18-5-3-4-7-30(18)21(33)17-9-14(2)32(28-17)22(23)24/h9-11,15,18,22H,3-8,12,25H2,1-2H3/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]-[1-(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]-[1-(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]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 58029689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).