1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H25F3N6O — CID 135860092

IUPAC1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C22H25F3N6O/c1-13-10-30(11-14-6-7-18(26-8-14)22(23,24)25)12-17(13)19-28-20-16(21(32)29-19)9-27-31(20)15-4-2-3-5-15/h6-9,13,15,17H,2-5,10-12H2,1H3,(H,28,29,32)/t13-,17-/m1/s1
InChIKeyVBTOPTREEDAWSQ-CXAGYDPISA-N
MW446.48 g/mol
LogP3.88
Rot. Bonds4

About 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135860092) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135860092
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C22H25F3N6O/c1-13-10-30(11-14-6-7-18(26-8-14)22(23,24)25)12-17(13)19-28-20-16(21(32)29-19)9-27-31(20)15-4-2-3-5-15/h6-9,13,15,17H,2-5,10-12H2,1H3,(H,28,29,32)/t13-,17-/m1/s1
InChIKeyVBTOPTREEDAWSQ-CXAGYDPISA-N
XLogP3.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135860092) is 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VBTOPTREEDAWSQ-CXAGYDPISA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-13-10-30(11-14-6-7-18(26-8-14)22(23,24)25)12-17(13)19-28-20-16(21(32)29-19)9-27-31(20)15-4-2-3-5-15/h6-9,13,15,17H,2-5,10-12H2,1H3,(H,28,29,32)/t13-,17-/m1/s1.
What are the key properties of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 446.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135860092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).