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

C18H18ClFN6O — CID 53341229

IUPAC1-[(2S)-4-[3-chloro-5-fluoro-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)cc3Cl)CCN2)CC1
InChIInChI=1S/C18H18ClFN6O/c19-11-8-12(20)15(14-10-2-1-5-22-16(10)25-24-14)23-17(11)26-7-6-21-13(9-26)18(27)3-4-18/h1-2,5,8,13,21,27H,3-4,6-7,9H2,(H,22,24,25)/t13-/m0/s1
InChIKeyLDPQKBGDOXZLJX-ZDUSSCGKSA-N
MW388.83 g/mol
LogP2.12
Rot. Bonds3

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

1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol (PubChem CID 53341229) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is 1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
PubChem CID53341229
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name1-[(2S)-4-[3-chloro-5-fluoro-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)cc3Cl)CCN2)CC1
InChIInChI=1S/C18H18ClFN6O/c19-11-8-12(20)15(14-10-2-1-5-22-16(10)25-24-14)23-17(11)26-7-6-21-13(9-26)18(27)3-4-18/h1-2,5,8,13,21,27H,3-4,6-7,9H2,(H,22,24,25)/t13-/m0/s1
InChIKeyLDPQKBGDOXZLJX-ZDUSSCGKSA-N
XLogP2.12
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The IUPAC name of 1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol (CID 53341229) is 1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[(2S)-4-[3-chloro-5-fluoro-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)cc3Cl)CCN2)CC1.
What is the InChIKey of 1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The InChIKey is LDPQKBGDOXZLJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c19-11-8-12(20)15(14-10-2-1-5-22-16(10)25-24-14)23-17(11)26-7-6-21-13(9-26)18(27)3-4-18/h1-2,5,8,13,21,27H,3-4,6-7,9H2,(H,22,24,25)/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol has a molecular weight of 388.83 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol is sourced from PubChem (CID 53341229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).