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

C24H23FN6O2 — CID 121432330

IUPAC1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C24H23FN6O2/c1-15-11-18(9-10-26-15)31-21-14-27-23(12-16(21)13-28-31)30-24(32)29-20-3-2-4-22(20)33-19-7-5-17(25)6-8-19/h5-14,20,22H,2-4H2,1H3,(H2,27,29,30,32)/t20-,22-/m0/s1
InChIKeyHIQGVASCSPWQHB-UNMCSNQZSA-N
MW446.49 g/mol
LogP4.38
Rot. Bonds5

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

1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121432330) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121432330
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C24H23FN6O2/c1-15-11-18(9-10-26-15)31-21-14-27-23(12-16(21)13-28-31)30-24(32)29-20-3-2-4-22(20)33-19-7-5-17(25)6-8-19/h5-14,20,22H,2-4H2,1H3,(H2,27,29,30,32)/t20-,22-/m0/s1
InChIKeyHIQGVASCSPWQHB-UNMCSNQZSA-N
XLogP4.38
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555167
US9765058, Example 2-2-10
CID 86580572
2-(1,4-dimethyl-3-pyrazin-2-ylpyrazolo[5,4-b]pyridin-6-yl)oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 69915187
(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
CID 121428526
1-[7-fluoro-3-(pyridin-4-ylmethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 76072171
1-[[2-(2,2-difluoroethoxy)phenyl]methyl]-3-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536045
3-[[6-[6-(6-Methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]oxy]cyclohexan-1-amine
CID 89914565
1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044798
1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044819
1-[3-(6-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044901
1-[7-fluoro-3-(pyridin-4-ylmethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 118365016
1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
CID 118365121

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121432330) is 1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-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-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1.
What is the InChIKey of 1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is HIQGVASCSPWQHB-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-15-11-18(9-10-26-15)31-21-14-27-23(12-16(21)13-28-31)30-24(32)29-20-3-2-4-22(20)33-19-7-5-17(25)6-8-19/h5-14,20,22H,2-4H2,1H3,(H2,27,29,30,32)/t20-,22-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 446.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(4-fluorophenoxy)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121432330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).