[4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea

C30H29ClF4N6O2 — CID 139296742

IUPAC[4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(c1ncc(C(F)(F)F)cc1Cl)CC2
InChIInChI=1S/C30H29ClF4N6O2/c1-16(2)15-43-25-6-4-5-17(3)26(25)41-27(18-7-8-24(22(32)11-18)38-29(36)42)20-14-40(10-9-23(20)39-41)28-21(31)12-19(13-37-28)30(33,34)35/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H3,36,38,42)
InChIKeyWJIVTEIKUPNNSP-UHFFFAOYSA-N
MW617.05 g/mol
LogP7.14
Rot. Bonds7

About [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea

[4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 139296742) has the molecular formula C30H29ClF4N6O2 and a molecular weight of 617.05 g/mol. Its IUPAC name is [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
PubChem CID139296742
Molecular FormulaC30H29ClF4N6O2
Molecular Weight617.05 g/mol
Exact Mass616.20
IUPAC Name[4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(c1ncc(C(F)(F)F)cc1Cl)CC2
InChIInChI=1S/C30H29ClF4N6O2/c1-16(2)15-43-25-6-4-5-17(3)26(25)41-27(18-7-8-24(22(32)11-18)38-29(36)42)20-14-40(10-9-23(20)39-41)28-21(31)12-19(13-37-28)30(33,34)35/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H3,36,38,42)
InChIKeyWJIVTEIKUPNNSP-UHFFFAOYSA-N
XLogP7.14
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.05
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The IUPAC name of [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (CID 139296742) is [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.
What is the SMILES notation for [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The canonical SMILES for [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(c1ncc(C(F)(F)F)cc1Cl)CC2.
What is the InChIKey of [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The InChIKey is WJIVTEIKUPNNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF4N6O2/c1-16(2)15-43-25-6-4-5-17(3)26(25)41-27(18-7-8-24(22(32)11-18)38-29(36)42)20-14-40(10-9-23(20)39-41)28-21(31)12-19(13-37-28)30(33,34)35/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H3,36,38,42).
What are the key properties of [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
[4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 617.05 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 139296742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).