1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C38H40F4N8O3 — CID 165404182

IUPAC1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c2)nn3C2CC2)c(OC)c1
InChIInChI=1S/C38H40F4N8O3/c1-48-14-16-49(17-15-48)22-25-4-7-26(19-29(25)38(40,41)42)45-37(51)46-31-11-6-23(18-30(31)39)35-34-32(50(47-35)27-8-9-27)12-13-43-36(34)44-21-24-5-10-28(52-2)20-33(24)53-3/h4-7,10-13,18-20,27H,8-9,14-17,21-22H2,1-3H3,(H,43,44)(H2,45,46,51)
InChIKeyGSMYMHUUIGMDGQ-UHFFFAOYSA-N
MW732.78 g/mol
LogP7.61
Rot. Bonds11

About 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 165404182) has the molecular formula C38H40F4N8O3 and a molecular weight of 732.78 g/mol. Its IUPAC name is 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID165404182
Molecular FormulaC38H40F4N8O3
Molecular Weight732.78 g/mol
Exact Mass732.32
IUPAC Name1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c2)nn3C2CC2)c(OC)c1
InChIInChI=1S/C38H40F4N8O3/c1-48-14-16-49(17-15-48)22-25-4-7-26(19-29(25)38(40,41)42)45-37(51)46-31-11-6-23(18-30(31)39)35-34-32(50(47-35)27-8-9-27)12-13-43-36(34)44-21-24-5-10-28(52-2)20-33(24)53-3/h4-7,10-13,18-20,27H,8-9,14-17,21-22H2,1-3H3,(H,43,44)(H2,45,46,51)
InChIKeyGSMYMHUUIGMDGQ-UHFFFAOYSA-N
XLogP7.61
TPSA108.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 165404182) is 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is COc1ccc(CNc2nccc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c2)nn3C2CC2)c(OC)c1.
What is the InChIKey of 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is GSMYMHUUIGMDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F4N8O3/c1-48-14-16-49(17-15-48)22-25-4-7-26(19-29(25)38(40,41)42)45-37(51)46-31-11-6-23(18-30(31)39)35-34-32(50(47-35)27-8-9-27)12-13-43-36(34)44-21-24-5-10-28(52-2)20-33(24)53-3/h4-7,10-13,18-20,27H,8-9,14-17,21-22H2,1-3H3,(H,43,44)(H2,45,46,51).
What are the key properties of 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 732.78 g/mol, XLogP of 7.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 165404182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).