2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide

C31H31F2N5O4 — CID 118168482

IUPAC2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
SMILESCOc1c(CC(N)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(Nc3ccccc3)c2)c(F)c1F
InChIInChI=1S/C31H31F2N5O4/c1-31(2,3)19-14-18(15-25(34)39)29(41-4)23(16-19)38-30(40)37-22-10-11-24(28(33)27(22)32)42-21-12-13-35-26(17-21)36-20-8-6-5-7-9-20/h5-14,16-17H,15H2,1-4H3,(H2,34,39)(H,35,36)(H2,37,38,40)
InChIKeyCERSOTVCJAYCEM-UHFFFAOYSA-N
MW575.62 g/mol
LogP6.87
Rot. Bonds9

About 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide

2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide (PubChem CID 118168482) has the molecular formula C31H31F2N5O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
PubChem CID118168482
Molecular FormulaC31H31F2N5O4
Molecular Weight575.62 g/mol
Exact Mass575.23
IUPAC Name2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
SMILESCOc1c(CC(N)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(Nc3ccccc3)c2)c(F)c1F
InChIInChI=1S/C31H31F2N5O4/c1-31(2,3)19-14-18(15-25(34)39)29(41-4)23(16-19)38-30(40)37-22-10-11-24(28(33)27(22)32)42-21-12-13-35-26(17-21)36-20-8-6-5-7-9-20/h5-14,16-17H,15H2,1-4H3,(H2,34,39)(H,35,36)(H2,37,38,40)
InChIKeyCERSOTVCJAYCEM-UHFFFAOYSA-N
XLogP6.87
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
CID 144866950
1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea
CID 147817389
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(3-methoxy-5-methylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 145380097
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 175736986
phenyl N-[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamate
CID 140750465
6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid
CID 141485466
1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 141485591
3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
CID 159967091
2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
CID 167097077
[4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid
CID 121255263
2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
CID 131984882
[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid
CID 139435152

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide?
The IUPAC name of 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide (CID 118168482) is 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide.
What is the SMILES notation for 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide?
The canonical SMILES for 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide is COc1c(CC(N)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(Nc3ccccc3)c2)c(F)c1F.
What is the InChIKey of 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide?
The InChIKey is CERSOTVCJAYCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4/c1-31(2,3)19-14-18(15-25(34)39)29(41-4)23(16-19)38-30(40)37-22-10-11-24(28(33)27(22)32)42-21-12-13-35-26(17-21)36-20-8-6-5-7-9-20/h5-14,16-17H,15H2,1-4H3,(H2,34,39)(H,35,36)(H2,37,38,40).
What are the key properties of 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide?
2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide has a molecular weight of 575.62 g/mol, XLogP of 6.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide is sourced from PubChem (CID 118168482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).