[(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C25H26F3N7O5 — CID 177112426

IUPAC[(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCN1C[C@@H](OC(=O)N2CCN(c3ccn4ncc(-c5cc(OC(F)(F)F)cnc5OC5CC5)c4n3)CC2)CC1=O
InChIInChI=1S/C25H26F3N7O5/c1-32-14-17(11-21(32)36)39-24(37)34-8-6-33(7-9-34)20-4-5-35-22(31-20)19(13-30-35)18-10-16(40-25(26,27)28)12-29-23(18)38-15-2-3-15/h4-5,10,12-13,15,17H,2-3,6-9,11,14H2,1H3/t17-/m0/s1
InChIKeySTOKTXVQCBDPNW-KRWDZBQOSA-N
MW561.52 g/mol
LogP2.72
Rot. Bonds6

About [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

[(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 177112426) has the molecular formula C25H26F3N7O5 and a molecular weight of 561.52 g/mol. Its IUPAC name is [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID177112426
Molecular FormulaC25H26F3N7O5
Molecular Weight561.52 g/mol
Exact Mass561.19
IUPAC Name[(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCN1C[C@@H](OC(=O)N2CCN(c3ccn4ncc(-c5cc(OC(F)(F)F)cnc5OC5CC5)c4n3)CC2)CC1=O
InChIInChI=1S/C25H26F3N7O5/c1-32-14-17(11-21(32)36)39-24(37)34-8-6-33(7-9-34)20-4-5-35-22(31-20)19(13-30-35)18-10-16(40-25(26,27)28)12-29-23(18)38-15-2-3-15/h4-5,10,12-13,15,17H,2-3,6-9,11,14H2,1H3/t17-/m0/s1
InChIKeySTOKTXVQCBDPNW-KRWDZBQOSA-N
XLogP2.72
TPSA114.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 177112426) is [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CN1C[C@@H](OC(=O)N2CCN(c3ccn4ncc(-c5cc(OC(F)(F)F)cnc5OC5CC5)c4n3)CC2)CC1=O.
What is the InChIKey of [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is STOKTXVQCBDPNW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F3N7O5/c1-32-14-17(11-21(32)36)39-24(37)34-8-6-33(7-9-34)20-4-5-35-22(31-20)19(13-30-35)18-10-16(40-25(26,27)28)12-29-23(18)38-15-2-3-15/h4-5,10,12-13,15,17H,2-3,6-9,11,14H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
[(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 561.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methyl-5-oxopyrrolidin-3-yl] 4-[3-[2-cyclopropyloxy-5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177112426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).