1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol

C18H18F2N6O — CID 44603159

IUPAC1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
SMILESOC1([C@H]2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3F)CCN2)CC1
InChIInChI=1S/C18H18F2N6O/c19-11-8-12(20)17(26-7-6-21-13(9-26)18(27)3-4-18)23-15(11)14-10-2-1-5-22-16(10)25-24-14/h1-2,5,8,13,21,27H,3-4,6-7,9H2,(H,22,24,25)/t13-/m1/s1
InChIKeyXTAHVDVZGXHEFH-CYBMUJFWSA-N
MW372.38 g/mol
LogP1.60
Rot. Bonds3

About 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol

1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol (PubChem CID 44603159) has the molecular formula C18H18F2N6O and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
PubChem CID44603159
Molecular FormulaC18H18F2N6O
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
SMILESOC1([C@H]2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3F)CCN2)CC1
InChIInChI=1S/C18H18F2N6O/c19-11-8-12(20)17(26-7-6-21-13(9-26)18(27)3-4-18)23-15(11)14-10-2-1-5-22-16(10)25-24-14/h1-2,5,8,13,21,27H,3-4,6-7,9H2,(H,22,24,25)/t13-/m1/s1
InChIKeyXTAHVDVZGXHEFH-CYBMUJFWSA-N
XLogP1.60
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The IUPAC name of 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol (CID 44603159) is 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol is OC1([C@H]2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3F)CCN2)CC1.
What is the InChIKey of 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The InChIKey is XTAHVDVZGXHEFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F2N6O/c19-11-8-12(20)17(26-7-6-21-13(9-26)18(27)3-4-18)23-15(11)14-10-2-1-5-22-16(10)25-24-14/h1-2,5,8,13,21,27H,3-4,6-7,9H2,(H,22,24,25)/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol has a molecular weight of 372.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol is sourced from PubChem (CID 44603159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).