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

C32H35F3N6O2 — CID 139296731

IUPAC[2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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)cc1F)CN(c1ncc(C(C)C)cc1F)CC2
InChIInChI=1S/C32H35F3N6O2/c1-17(2)16-43-28-8-6-7-19(5)29(28)41-30(21-12-24(34)27(13-23(21)33)38-32(36)42)22-15-40(10-9-26(22)39-41)31-25(35)11-20(14-37-31)18(3)4/h6-8,11-14,17-18H,9-10,15-16H2,1-5H3,(H3,36,38,42)
InChIKeyIZMHLFIMBXWCMX-UHFFFAOYSA-N
MW592.67 g/mol
LogP6.87
Rot. Bonds8

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

[2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296731) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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[2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296731
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Name[2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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)cc1F)CN(c1ncc(C(C)C)cc1F)CC2
InChIInChI=1S/C32H35F3N6O2/c1-17(2)16-43-28-8-6-7-19(5)29(28)41-30(21-12-24(34)27(13-23(21)33)38-32(36)42)22-15-40(10-9-26(22)39-41)31-25(35)11-20(14-37-31)18(3)4/h6-8,11-14,17-18H,9-10,15-16H2,1-5H3,(H3,36,38,42)
InChIKeyIZMHLFIMBXWCMX-UHFFFAOYSA-N
XLogP6.87
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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 [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296731) is [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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 [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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 [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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)cc1F)CN(c1ncc(C(C)C)cc1F)CC2.
What is the InChIKey of [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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 IZMHLFIMBXWCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-17(2)16-43-28-8-6-7-19(5)29(28)41-30(21-12-24(34)27(13-23(21)33)38-32(36)42)22-15-40(10-9-26(22)39-41)31-25(35)11-20(14-37-31)18(3)4/h6-8,11-14,17-18H,9-10,15-16H2,1-5H3,(H3,36,38,42).
What are the key properties of [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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 592.67 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-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 139296731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).