1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea

C42H30F2N14O2 — CID 137154413

IUPAC1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cccc7nnc(N)n67)cc5)c(C#N)c4C)cc4n[nH]c(N)c34)cn2)c(F)cc1C#N
InChIInChI=1S/C42H30F2N14O2/c1-20-12-32(30(43)14-25(20)17-45)51-42(60)52-35-11-8-23(19-49-35)28-13-24(15-33-37(28)39(47)56-54-33)27-16-31(44)38(29(18-46)21(27)2)53-41(59)50-26-9-6-22(7-10-26)34-4-3-5-36-55-57-40(48)58(34)36/h3-16,19H,1-2H3,(H2,48,57)(H3,47,54,56)(H2,50,53,59)(H2,49,51,52,60)
InChIKeyCKJFLDYFMRXXEO-UHFFFAOYSA-N
MW800.79 g/mol
LogP8.09
Rot. Bonds7

About 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea

1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea (PubChem CID 137154413) has the molecular formula C42H30F2N14O2 and a molecular weight of 800.79 g/mol. Its IUPAC name is 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea
PubChem CID137154413
Molecular FormulaC42H30F2N14O2
Molecular Weight800.79 g/mol
Exact Mass800.26
IUPAC Name1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cccc7nnc(N)n67)cc5)c(C#N)c4C)cc4n[nH]c(N)c34)cn2)c(F)cc1C#N
InChIInChI=1S/C42H30F2N14O2/c1-20-12-32(30(43)14-25(20)17-45)51-42(60)52-35-11-8-23(19-49-35)28-13-24(15-33-37(28)39(47)56-54-33)27-16-31(44)38(29(18-46)21(27)2)53-41(59)50-26-9-6-22(7-10-26)34-4-3-5-36-55-57-40(48)58(34)36/h3-16,19H,1-2H3,(H2,48,57)(H3,47,54,56)(H2,50,53,59)(H2,49,51,52,60)
InChIKeyCKJFLDYFMRXXEO-UHFFFAOYSA-N
XLogP8.09
TPSA253.64 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500800.79
LogP ≤ 58.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea (CID 137154413) is 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea is Cc1cc(NC(=O)Nc2ccc(-c3cc(-c4cc(F)c(NC(=O)Nc5ccc(-c6cccc7nnc(N)n67)cc5)c(C#N)c4C)cc4n[nH]c(N)c34)cn2)c(F)cc1C#N.
What is the InChIKey of 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea?
The InChIKey is CKJFLDYFMRXXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F2N14O2/c1-20-12-32(30(43)14-25(20)17-45)51-42(60)52-35-11-8-23(19-49-35)28-13-24(15-33-37(28)39(47)56-54-33)27-16-31(44)38(29(18-46)21(27)2)53-41(59)50-26-9-6-22(7-10-26)34-4-3-5-36-55-57-40(48)58(34)36/h3-16,19H,1-2H3,(H2,48,57)(H3,47,54,56)(H2,50,53,59)(H2,49,51,52,60).
What are the key properties of 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea?
1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea has a molecular weight of 800.79 g/mol, XLogP of 8.09, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-amino-6-[4-[[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]carbamoylamino]-3-cyano-5-fluoro-2-methylphenyl]-2H-indazol-4-yl]-2-pyridinyl]-3-(4-cyano-2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 137154413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).