[2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate

C23H16F5N5O4 — CID 140698129

IUPAC[2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1cc2ncccn2n1)N1CCC(F)(F)[C@@H](Oc2nc3ccccc3cc2OC(=O)C(F)(F)F)C1
InChIInChI=1S/C23H16F5N5O4/c24-22(25)6-9-32(20(34)15-11-18-29-7-3-8-33(18)31-15)12-17(22)37-19-16(36-21(35)23(26,27)28)10-13-4-1-2-5-14(13)30-19/h1-5,7-8,10-11,17H,6,9,12H2/t17-/m0/s1
InChIKeyRMLBNIWOFUDDTR-KRWDZBQOSA-N
MW521.40 g/mol
LogP3.67
Rot. Bonds4

About [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate

[2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140698129) has the molecular formula C23H16F5N5O4 and a molecular weight of 521.40 g/mol. Its IUPAC name is [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
PubChem CID140698129
Molecular FormulaC23H16F5N5O4
Molecular Weight521.40 g/mol
Exact Mass521.11
IUPAC Name[2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1cc2ncccn2n1)N1CCC(F)(F)[C@@H](Oc2nc3ccccc3cc2OC(=O)C(F)(F)F)C1
InChIInChI=1S/C23H16F5N5O4/c24-22(25)6-9-32(20(34)15-11-18-29-7-3-8-33(18)31-15)12-17(22)37-19-16(36-21(35)23(26,27)28)10-13-4-1-2-5-14(13)30-19/h1-5,7-8,10-11,17H,6,9,12H2/t17-/m0/s1
InChIKeyRMLBNIWOFUDDTR-KRWDZBQOSA-N
XLogP3.67
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate (CID 140698129) is [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate is O=C(c1cc2ncccn2n1)N1CCC(F)(F)[C@@H](Oc2nc3ccccc3cc2OC(=O)C(F)(F)F)C1.
What is the InChIKey of [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is RMLBNIWOFUDDTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H16F5N5O4/c24-22(25)6-9-32(20(34)15-11-18-29-7-3-8-33(18)31-15)12-17(22)37-19-16(36-21(35)23(26,27)28)10-13-4-1-2-5-14(13)30-19/h1-5,7-8,10-11,17H,6,9,12H2/t17-/m0/s1.
What are the key properties of [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
[2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 521.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-4,4-difluoro-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140698129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).