N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide

C53H57F2N11O5 — CID 170058602

IUPACN-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)CCc4ccc(-n5nc(C(C)(C)C)cc5NC(=O)Nc5ccc(CCc6ccnc(NC(C)=O)c6)cc5F)cc4)on3)c(F)c2)ccn1
InChIInChI=1S/C53H57F2N11O5/c1-32(67)58-46-28-37(21-24-56-46)10-8-35-14-18-42(40(54)26-35)60-50(69)62-48-31-45(71-65-48)53(6,7)23-20-34-12-16-39(17-13-34)66-49(30-44(64-66)52(3,4)5)63-51(70)61-43-19-15-36(27-41(43)55)9-11-38-22-25-57-47(29-38)59-33(2)68/h12-19,21-22,24-31H,8-11,20,23H2,1-7H3,(H,56,58,67)(H,57,59,68)(H2,61,63,70)(H2,60,62,65,69)
InChIKeyIESUCDOOKUNMDU-UHFFFAOYSA-N
MW966.11 g/mol
LogP10.91
Rot. Bonds17

About N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide

N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide (PubChem CID 170058602) has the molecular formula C53H57F2N11O5 and a molecular weight of 966.11 g/mol. Its IUPAC name is N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide
PubChem CID170058602
Molecular FormulaC53H57F2N11O5
Molecular Weight966.11 g/mol
Exact Mass965.45
IUPAC NameN-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)CCc4ccc(-n5nc(C(C)(C)C)cc5NC(=O)Nc5ccc(CCc6ccnc(NC(C)=O)c6)cc5F)cc4)on3)c(F)c2)ccn1
InChIInChI=1S/C53H57F2N11O5/c1-32(67)58-46-28-37(21-24-56-46)10-8-35-14-18-42(40(54)26-35)60-50(69)62-48-31-45(71-65-48)53(6,7)23-20-34-12-16-39(17-13-34)66-49(30-44(64-66)52(3,4)5)63-51(70)61-43-19-15-36(27-41(43)55)9-11-38-22-25-57-47(29-38)59-33(2)68/h12-19,21-22,24-31H,8-11,20,23H2,1-7H3,(H,56,58,67)(H,57,59,68)(H2,61,63,70)(H2,60,62,65,69)
InChIKeyIESUCDOOKUNMDU-UHFFFAOYSA-N
XLogP10.91
TPSA210.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.11
LogP ≤ 510.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
CID 150424991
methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
CID 170061423
N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide
CID 157235811
1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
CID 58851702
4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
CID 167087165
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide
CID 54589019
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea
CID 46900268
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea
CID 53472645
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide
CID 53241899
tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate
CID 58416777
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide (CID 170058602) is N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)CCc4ccc(-n5nc(C(C)(C)C)cc5NC(=O)Nc5ccc(CCc6ccnc(NC(C)=O)c6)cc5F)cc4)on3)c(F)c2)ccn1.
What is the InChIKey of N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide?
The InChIKey is IESUCDOOKUNMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F2N11O5/c1-32(67)58-46-28-37(21-24-56-46)10-8-35-14-18-42(40(54)26-35)60-50(69)62-48-31-45(71-65-48)53(6,7)23-20-34-12-16-39(17-13-34)66-49(30-44(64-66)52(3,4)5)63-51(70)61-43-19-15-36(27-41(43)55)9-11-38-22-25-57-47(29-38)59-33(2)68/h12-19,21-22,24-31H,8-11,20,23H2,1-7H3,(H,56,58,67)(H,57,59,68)(H2,61,63,70)(H2,60,62,65,69).
What are the key properties of N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide?
N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide has a molecular weight of 966.11 g/mol, XLogP of 10.91, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 170058602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).