1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

C20H23FN6O2 — CID 118381022

IUPAC1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILESCOC[C@H](NC(=O)Nc1cc2[nH]nc(N3CCCC3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN6O2/c1-29-12-17(13-4-6-14(21)7-5-13)23-20(28)24-18-10-16-15(11-22-18)19(26-25-16)27-8-2-3-9-27/h4-7,10-11,17H,2-3,8-9,12H2,1H3,(H,25,26)(H2,22,23,24,28)/t17-/m0/s1
InChIKeyYJOPYOPRVHHFMQ-KRWDZBQOSA-N
MW398.44 g/mol
LogP3.21
Rot. Bonds6

About 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (PubChem CID 118381022) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
PubChem CID118381022
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILESCOC[C@H](NC(=O)Nc1cc2[nH]nc(N3CCCC3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN6O2/c1-29-12-17(13-4-6-14(21)7-5-13)23-20(28)24-18-10-16-15(11-22-18)19(26-25-16)27-8-2-3-9-27/h4-7,10-11,17H,2-3,8-9,12H2,1H3,(H,25,26)(H2,22,23,24,28)/t17-/m0/s1
InChIKeyYJOPYOPRVHHFMQ-KRWDZBQOSA-N
XLogP3.21
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (CID 118381022) is 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is COC[C@H](NC(=O)Nc1cc2[nH]nc(N3CCCC3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The InChIKey is YJOPYOPRVHHFMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-29-12-17(13-4-6-14(21)7-5-13)23-20(28)24-18-10-16-15(11-22-18)19(26-25-16)27-8-2-3-9-27/h4-7,10-11,17H,2-3,8-9,12H2,1H3,(H,25,26)(H2,22,23,24,28)/t17-/m0/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea has a molecular weight of 398.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is sourced from PubChem (CID 118381022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).