[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

C23H28F3N7O — CID 118667227

IUPAC[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cn(C)nc3C(F)(F)F)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C23H28F3N7O/c1-14-7-9-31(11-14)21-15(2)12-33-19(27-21)10-17(28-33)18-6-4-5-8-32(18)22(34)16-13-30(3)29-20(16)23(24,25)26/h10,12-14,18H,4-9,11H2,1-3H3/t14-,18-/m0/s1
InChIKeyWNIXZWXCPXXFBD-KSSFIOAISA-N
MW475.52 g/mol
LogP4.00
Rot. Bonds3

About [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 118667227) has the molecular formula C23H28F3N7O and a molecular weight of 475.52 g/mol. Its IUPAC name is [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID118667227
Molecular FormulaC23H28F3N7O
Molecular Weight475.52 g/mol
Exact Mass475.23
IUPAC Name[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cn(C)nc3C(F)(F)F)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C23H28F3N7O/c1-14-7-9-31(11-14)21-15(2)12-33-19(27-21)10-17(28-33)18-6-4-5-8-32(18)22(34)16-13-30(3)29-20(16)23(24,25)26/h10,12-14,18H,4-9,11H2,1-3H3/t14-,18-/m0/s1
InChIKeyWNIXZWXCPXXFBD-KSSFIOAISA-N
XLogP4.00
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (CID 118667227) is [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn(C)nc3C(F)(F)F)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is WNIXZWXCPXXFBD-KSSFIOAISA-N. The full InChI is InChI=1S/C23H28F3N7O/c1-14-7-9-31(11-14)21-15(2)12-33-19(27-21)10-17(28-33)18-6-4-5-8-32(18)22(34)16-13-30(3)29-20(16)23(24,25)26/h10,12-14,18H,4-9,11H2,1-3H3/t14-,18-/m0/s1.
What are the key properties of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 475.52 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 118667227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).