1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C25H25FN6O — CID 121432303

IUPAC1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCCC[C@H]4c4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C25H25FN6O/c1-16-12-20(10-11-27-16)32-23-15-28-24(13-18(23)14-29-32)31-25(33)30-22-5-3-2-4-21(22)17-6-8-19(26)9-7-17/h6-15,21-22H,2-5H2,1H3,(H2,28,30,31,33)/t21-,22-/m0/s1
InChIKeyQMIDHKITCRSNNF-VXKWHMMOSA-N
MW444.51 g/mol
LogP5.11
Rot. Bonds4

About 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121432303) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121432303
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCCC[C@H]4c4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C25H25FN6O/c1-16-12-20(10-11-27-16)32-23-15-28-24(13-18(23)14-29-32)31-25(33)30-22-5-3-2-4-21(22)17-6-8-19(26)9-7-17/h6-15,21-22H,2-5H2,1H3,(H2,28,30,31,33)/t21-,22-/m0/s1
InChIKeyQMIDHKITCRSNNF-VXKWHMMOSA-N
XLogP5.11
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121432303) is 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCCC[C@H]4c4ccc(F)cc4)ncc32)ccn1.
What is the InChIKey of 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is QMIDHKITCRSNNF-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-12-20(10-11-27-16)32-23-15-28-24(13-18(23)14-29-32)31-25(33)30-22-5-3-2-4-21(22)17-6-8-19(26)9-7-17/h6-15,21-22H,2-5H2,1H3,(H2,28,30,31,33)/t21-,22-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 444.51 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(4-fluorophenyl)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121432303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).