4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one

C17H18F3N5O2 — CID 92567668

IUPAC4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCC[C@H](c2cc(=O)nc3n2CCC3)C1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)13-7-11(22-23-13)16(27)24-5-1-3-10(9-24)12-8-15(26)21-14-4-2-6-25(12)14/h7-8,10H,1-6,9H2,(H,22,23)/t10-/m0/s1
InChIKeyYIYYKTJDPKIUPQ-JTQLQIEISA-N
MW381.36 g/mol
LogP1.95
Rot. Bonds2

About 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one

4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one (PubChem CID 92567668) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
PubChem CID92567668
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCC[C@H](c2cc(=O)nc3n2CCC3)C1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)13-7-11(22-23-13)16(27)24-5-1-3-10(9-24)12-8-15(26)21-14-4-2-6-25(12)14/h7-8,10H,1-6,9H2,(H,22,23)/t10-/m0/s1
InChIKeyYIYYKTJDPKIUPQ-JTQLQIEISA-N
XLogP1.95
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The IUPAC name of 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one (CID 92567668) is 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The canonical SMILES for 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one is O=C(c1cc(C(F)(F)F)[nH]n1)N1CCC[C@H](c2cc(=O)nc3n2CCC3)C1.
What is the InChIKey of 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The InChIKey is YIYYKTJDPKIUPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)13-7-11(22-23-13)16(27)24-5-1-3-10(9-24)12-8-15(26)21-14-4-2-6-25(12)14/h7-8,10H,1-6,9H2,(H,22,23)/t10-/m0/s1.
What are the key properties of 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one has a molecular weight of 381.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 92567668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).