2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide

C27H21F4N7O3 — CID 156682720

IUPAC2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
SMILESCn1cc(-c2ccc3c(c2)nc(NC(=O)Cc2ccc(Oc4ncccc4C(N)=O)c(F)c2)n3CC(F)(F)F)cn1
InChIInChI=1S/C27H21F4N7O3/c1-37-13-17(12-34-37)16-5-6-21-20(11-16)35-26(38(21)14-27(29,30)31)36-23(39)10-15-4-7-22(19(28)9-15)41-25-18(24(32)40)3-2-8-33-25/h2-9,11-13H,10,14H2,1H3,(H2,32,40)(H,35,36,39)
InChIKeyAMQZAYMOTMWMDO-UHFFFAOYSA-N
MW567.50 g/mol
LogP4.61
Rot. Bonds8

About 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide

2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide (PubChem CID 156682720) has the molecular formula C27H21F4N7O3 and a molecular weight of 567.50 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
PubChem CID156682720
Molecular FormulaC27H21F4N7O3
Molecular Weight567.50 g/mol
Exact Mass567.16
IUPAC Name2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
SMILESCn1cc(-c2ccc3c(c2)nc(NC(=O)Cc2ccc(Oc4ncccc4C(N)=O)c(F)c2)n3CC(F)(F)F)cn1
InChIInChI=1S/C27H21F4N7O3/c1-37-13-17(12-34-37)16-5-6-21-20(11-16)35-26(38(21)14-27(29,30)31)36-23(39)10-15-4-7-22(19(28)9-15)41-25-18(24(32)40)3-2-8-33-25/h2-9,11-13H,10,14H2,1H3,(H2,32,40)(H,35,36,39)
InChIKeyAMQZAYMOTMWMDO-UHFFFAOYSA-N
XLogP4.61
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide (CID 156682720) is 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide is Cn1cc(-c2ccc3c(c2)nc(NC(=O)Cc2ccc(Oc4ncccc4C(N)=O)c(F)c2)n3CC(F)(F)F)cn1.
What is the InChIKey of 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is AMQZAYMOTMWMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O3/c1-37-13-17(12-34-37)16-5-6-21-20(11-16)35-26(38(21)14-27(29,30)31)36-23(39)10-15-4-7-22(19(28)9-15)41-25-18(24(32)40)3-2-8-33-25/h2-9,11-13H,10,14H2,1H3,(H2,32,40)(H,35,36,39).
What are the key properties of 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide?
2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 567.50 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[[5-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 156682720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).