[4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea

C30H38FN5O — CID 139296531

IUPAC[4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(C(C)C1CCCC1)CC2
InChIInChI=1S/C30H38FN5O/c1-4-20-11-8-12-21(5-2)28(20)36-29(23-13-14-27(25(31)17-23)33-30(32)37)24-18-35(16-15-26(24)34-36)19(3)22-9-6-7-10-22/h8,11-14,17,19,22H,4-7,9-10,15-16,18H2,1-3H3,(H3,32,33,37)
InChIKeyVJYIUKJNIWCPKI-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.23
Rot. Bonds7

About [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea

[4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 139296531) has the molecular formula C30H38FN5O and a molecular weight of 503.67 g/mol. Its IUPAC name is [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
PubChem CID139296531
Molecular FormulaC30H38FN5O
Molecular Weight503.67 g/mol
Exact Mass503.31
IUPAC Name[4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(C(C)C1CCCC1)CC2
InChIInChI=1S/C30H38FN5O/c1-4-20-11-8-12-21(5-2)28(20)36-29(23-13-14-27(25(31)17-23)33-30(32)37)24-18-35(16-15-26(24)34-36)19(3)22-9-6-7-10-22/h8,11-14,17,19,22H,4-7,9-10,15-16,18H2,1-3H3,(H3,32,33,37)
InChIKeyVJYIUKJNIWCPKI-UHFFFAOYSA-N
XLogP6.23
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The IUPAC name of [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (CID 139296531) is [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.
What is the SMILES notation for [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The canonical SMILES for [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(C(C)C1CCCC1)CC2.
What is the InChIKey of [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The InChIKey is VJYIUKJNIWCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O/c1-4-20-11-8-12-21(5-2)28(20)36-29(23-13-14-27(25(31)17-23)33-30(32)37)24-18-35(16-15-26(24)34-36)19(3)22-9-6-7-10-22/h8,11-14,17,19,22H,4-7,9-10,15-16,18H2,1-3H3,(H3,32,33,37).
What are the key properties of [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
[4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 503.67 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1-cyclopentylethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 139296531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).