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

C30H28ClF5N6O2 — CID 139296328

IUPAC[5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1Cl)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C30H28ClF5N6O2/c1-15(2)14-44-25-6-4-5-16(3)26(25)42-27(18-10-21(32)24(11-20(18)31)39-29(37)43)19-13-41(8-7-23(19)40-42)28-22(33)9-17(12-38-28)30(34,35)36/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H3,37,39,43)
InChIKeyFRDULEBSBWBWHH-UHFFFAOYSA-N
MW635.04 g/mol
LogP7.28
Rot. Bonds7

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

[5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296328) has the molecular formula C30H28ClF5N6O2 and a molecular weight of 635.04 g/mol. Its IUPAC name is [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296328
Molecular FormulaC30H28ClF5N6O2
Molecular Weight635.04 g/mol
Exact Mass634.19
IUPAC Name[5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1Cl)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C30H28ClF5N6O2/c1-15(2)14-44-25-6-4-5-16(3)26(25)42-27(18-10-21(32)24(11-20(18)31)39-29(37)43)19-13-41(8-7-23(19)40-42)28-22(33)9-17(12-38-28)30(34,35)36/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H3,37,39,43)
InChIKeyFRDULEBSBWBWHH-UHFFFAOYSA-N
XLogP7.28
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.04
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296328) is [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1Cl)CN(c1ncc(C(F)(F)F)cc1F)CC2.
What is the InChIKey of [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is FRDULEBSBWBWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF5N6O2/c1-15(2)14-44-25-6-4-5-16(3)26(25)42-27(18-10-21(32)24(11-20(18)31)39-29(37)43)19-13-41(8-7-23(19)40-42)28-22(33)9-17(12-38-28)30(34,35)36/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H3,37,39,43).
What are the key properties of [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 635.04 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).