[amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate

C44H36F2N8O5 — CID 69381098

IUPAC[amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate
SMILESCc1cc(C(F)NC(=O)c2cc(C(=O)OC(N)(F)c3ccc(C4(C(N)=O)CCc5cc(C#N)ccc54)c(C)c3)ncn2)ccc1C1(C(N)=O)CCc2cc(C#N)ccc21
InChIInChI=1S/C44H36F2N8O5/c1-23-15-29(5-9-31(23)42(40(49)57)13-11-27-17-25(20-47)3-7-33(27)42)37(45)54-38(55)35-19-36(53-22-52-35)39(56)59-44(46,51)30-6-10-32(24(2)16-30)43(41(50)58)14-12-28-18-26(21-48)4-8-34(28)43/h3-10,15-19,22,37H,11-14,51H2,1-2H3,(H2,49,57)(H2,50,58)(H,54,55)
InChIKeyXRRHDAZYOJDBMN-UHFFFAOYSA-N
MW794.82 g/mol
LogP4.57
Rot. Bonds10

About [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate

[amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 69381098) has the molecular formula C44H36F2N8O5 and a molecular weight of 794.82 g/mol. Its IUPAC name is [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name[amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID69381098
Molecular FormulaC44H36F2N8O5
Molecular Weight794.82 g/mol
Exact Mass794.28
IUPAC Name[amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate
SMILESCc1cc(C(F)NC(=O)c2cc(C(=O)OC(N)(F)c3ccc(C4(C(N)=O)CCc5cc(C#N)ccc54)c(C)c3)ncn2)ccc1C1(C(N)=O)CCc2cc(C#N)ccc21
InChIInChI=1S/C44H36F2N8O5/c1-23-15-29(5-9-31(23)42(40(49)57)13-11-27-17-25(20-47)3-7-33(27)42)37(45)54-38(55)35-19-36(53-22-52-35)39(56)59-44(46,51)30-6-10-32(24(2)16-30)43(41(50)58)14-12-28-18-26(21-48)4-8-34(28)43/h3-10,15-19,22,37H,11-14,51H2,1-2H3,(H2,49,57)(H2,50,58)(H,54,55)
InChIKeyXRRHDAZYOJDBMN-UHFFFAOYSA-N
XLogP4.57
TPSA240.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.82
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate (CID 69381098) is [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate is Cc1cc(C(F)NC(=O)c2cc(C(=O)OC(N)(F)c3ccc(C4(C(N)=O)CCc5cc(C#N)ccc54)c(C)c3)ncn2)ccc1C1(C(N)=O)CCc2cc(C#N)ccc21.
What is the InChIKey of [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is XRRHDAZYOJDBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F2N8O5/c1-23-15-29(5-9-31(23)42(40(49)57)13-11-27-17-25(20-47)3-7-33(27)42)37(45)54-38(55)35-19-36(53-22-52-35)39(56)59-44(46,51)30-6-10-32(24(2)16-30)43(41(50)58)14-12-28-18-26(21-48)4-8-34(28)43/h3-10,15-19,22,37H,11-14,51H2,1-2H3,(H2,49,57)(H2,50,58)(H,54,55).
What are the key properties of [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate?
[amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 794.82 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 69381098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).