1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H25F6N7O3 — CID 23652469

About 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23652469) has the molecular formula C27H25F6N7O3 and a molecular weight of 609.53 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 23652469
• Molecular Formula: C27H25F6N7O3
• Molecular Weight: 609.53 g/mol
• Exact Mass: 609.19
• IUPAC Name: 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: COCc1c(-c2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1
• InChI: InChI=1S/C27H25F6N7O3/c1-42-12-16-21(11-39-4-6-43-7-5-39)40-24(25(34)35-13-36-40)22(16)14-8-18(29)23(19(30)9-14)38-26(41)37-20-10-15(27(31,32)33)2-3-17(20)28/h2-3,8-10,13H,4-7,11-12H2,1H3,(H2,34,35,36)(H2,37,38,41)
• InChIKey: IFSGQFKFPJWDMJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 119.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23652469) is 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCc1c(-c2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1.

What is the InChIKey of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is IFSGQFKFPJWDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N7O3/c1-42-12-16-21(11-39-4-6-43-7-5-39)40-24(25(34)35-13-36-40)22(16)14-8-18(29)23(19(30)9-14)38-26(41)37-20-10-15(27(31,32)33)2-3-17(20)28/h2-3,8-10,13H,4-7,11-12H2,1H3,(H2,34,35,36)(H2,37,38,41).

What are the key properties of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 609.53 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23652469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).