[1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone

C22H20F5N5O — CID 156817932

IUPAC[1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H20F5N5O/c23-14-3-4-18(17(24)9-14)30-5-7-31(8-6-30)21(33)16-10-28-20-15(19(16)22(25,26)27)11-29-32(20)12-13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2
InChIKeyQZBSALDEUVKOGG-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.10
Rot. Bonds4

About [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone

[1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone (PubChem CID 156817932) has the molecular formula C22H20F5N5O and a molecular weight of 465.43 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone
PubChem CID156817932
Molecular FormulaC22H20F5N5O
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name[1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H20F5N5O/c23-14-3-4-18(17(24)9-14)30-5-7-31(8-6-30)21(33)16-10-28-20-15(19(16)22(25,26)27)11-29-32(20)12-13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2
InChIKeyQZBSALDEUVKOGG-UHFFFAOYSA-N
XLogP4.10
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone (CID 156817932) is [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone is O=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone?
The InChIKey is QZBSALDEUVKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5O/c23-14-3-4-18(17(24)9-14)30-5-7-31(8-6-30)21(33)16-10-28-20-15(19(16)22(25,26)27)11-29-32(20)12-13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2.
What are the key properties of [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone?
[1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone has a molecular weight of 465.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 156817932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).