1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide

C25H25F2N9O2 — CID 174159941

IUPAC1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide
SMILESCOc1nc(NC2CC(C)(NC(=O)C3(C#N)CC3)C2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C25H25F2N9O2/c1-24(31-22(37)25(13-28)6-7-25)10-15(11-24)29-23-30-21(38-2)20-16(5-8-35(20)33-23)14-3-4-17-18(9-14)36(34-32-17)12-19(26)27/h3-5,8-9,15,19H,6-7,10-12H2,1-2H3,(H,29,33)(H,31,37)
InChIKeyUODQKLNMTRNICZ-UHFFFAOYSA-N
MW521.53 g/mol
LogP3.17
Rot. Bonds8

About 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide

1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide (PubChem CID 174159941) has the molecular formula C25H25F2N9O2 and a molecular weight of 521.53 g/mol. Its IUPAC name is 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide
PubChem CID174159941
Molecular FormulaC25H25F2N9O2
Molecular Weight521.53 g/mol
Exact Mass521.21
IUPAC Name1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide
SMILESCOc1nc(NC2CC(C)(NC(=O)C3(C#N)CC3)C2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C25H25F2N9O2/c1-24(31-22(37)25(13-28)6-7-25)10-15(11-24)29-23-30-21(38-2)20-16(5-8-35(20)33-23)14-3-4-17-18(9-14)36(34-32-17)12-19(26)27/h3-5,8-9,15,19H,6-7,10-12H2,1-2H3,(H,29,33)(H,31,37)
InChIKeyUODQKLNMTRNICZ-UHFFFAOYSA-N
XLogP3.17
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide (CID 174159941) is 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide is COc1nc(NC2CC(C)(NC(=O)C3(C#N)CC3)C2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide?
The InChIKey is UODQKLNMTRNICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9O2/c1-24(31-22(37)25(13-28)6-7-25)10-15(11-24)29-23-30-21(38-2)20-16(5-8-35(20)33-23)14-3-4-17-18(9-14)36(34-32-17)12-19(26)27/h3-5,8-9,15,19H,6-7,10-12H2,1-2H3,(H,29,33)(H,31,37).
What are the key properties of 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide?
1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide has a molecular weight of 521.53 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 174159941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).