1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C40H42F3N9O — CID 171091063

IUPAC1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(CNc2nccc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CC2)c(C)c1
InChIInChI=1S/C40H42F3N9O/c1-25-4-5-27(26(2)20-25)22-46-37-36-31(24-52(30-8-9-30)35(36)12-13-44-37)34-11-10-33(38-45-14-15-51(34)38)48-39(53)47-29-7-6-28(32(21-29)40(41,42)43)23-50-18-16-49(3)17-19-50/h4-7,10-15,20-21,24,30H,8-9,16-19,22-23H2,1-3H3,(H,44,46)(H2,47,48,53)
InChIKeyDUHRSOXLZIXIHH-UHFFFAOYSA-N
MW721.83 g/mol
LogP8.33
Rot. Bonds9

About 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091063) has the molecular formula C40H42F3N9O and a molecular weight of 721.83 g/mol. Its IUPAC name is 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID171091063
Molecular FormulaC40H42F3N9O
Molecular Weight721.83 g/mol
Exact Mass721.35
IUPAC Name1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(CNc2nccc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CC2)c(C)c1
InChIInChI=1S/C40H42F3N9O/c1-25-4-5-27(26(2)20-25)22-46-37-36-31(24-52(30-8-9-30)35(36)12-13-44-37)34-11-10-33(38-45-14-15-51(34)38)48-39(53)47-29-7-6-28(32(21-29)40(41,42)43)23-50-18-16-49(3)17-19-50/h4-7,10-15,20-21,24,30H,8-9,16-19,22-23H2,1-3H3,(H,44,46)(H2,47,48,53)
InChIKeyDUHRSOXLZIXIHH-UHFFFAOYSA-N
XLogP8.33
TPSA94.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.83
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-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-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171091063) is 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Cc1ccc(CNc2nccc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CC2)c(C)c1.
What is the InChIKey of 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is DUHRSOXLZIXIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N9O/c1-25-4-5-27(26(2)20-25)22-46-37-36-31(24-52(30-8-9-30)35(36)12-13-44-37)34-11-10-33(38-45-14-15-51(34)38)48-39(53)47-29-7-6-28(32(21-29)40(41,42)43)23-50-18-16-49(3)17-19-50/h4-7,10-15,20-21,24,30H,8-9,16-19,22-23H2,1-3H3,(H,44,46)(H2,47,48,53).
What are the key properties of 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 721.83 g/mol, XLogP of 8.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-cyclopropyl-4-[(2,4-dimethylphenyl)methylamino]pyrrolo[3,2-c]pyridin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).