4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C29H21F7N6O3 — CID 118888905

IUPAC4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1
InChIInChI=1S/C29H21F7N6O3/c1-13-23(26(44)40-19-3-5-22-16(8-19)12-38-42-22)24(41-27(45)39-13)15-2-4-21(30)20(9-15)25(43)37-11-14-6-17(28(31,32)33)10-18(7-14)29(34,35)36/h2-10,12,24H,11H2,1H3,(H,37,43)(H,38,42)(H,40,44)(H2,39,41,45)
InChIKeyVUCAOBMPSJTWFL-UHFFFAOYSA-N
MW634.51 g/mol
LogP5.94
Rot. Bonds6

About 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118888905) has the molecular formula C29H21F7N6O3 and a molecular weight of 634.51 g/mol. Its IUPAC name is 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118888905
Molecular FormulaC29H21F7N6O3
Molecular Weight634.51 g/mol
Exact Mass634.16
IUPAC Name4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1
InChIInChI=1S/C29H21F7N6O3/c1-13-23(26(44)40-19-3-5-22-16(8-19)12-38-42-22)24(41-27(45)39-13)15-2-4-21(30)20(9-15)25(43)37-11-14-6-17(28(31,32)33)10-18(7-14)29(34,35)36/h2-10,12,24H,11H2,1H3,(H,37,43)(H,38,42)(H,40,44)(H2,39,41,45)
InChIKeyVUCAOBMPSJTWFL-UHFFFAOYSA-N
XLogP5.94
TPSA128.01 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.51
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118888905) is 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1.
What is the InChIKey of 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is VUCAOBMPSJTWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F7N6O3/c1-13-23(26(44)40-19-3-5-22-16(8-19)12-38-42-22)24(41-27(45)39-13)15-2-4-21(30)20(9-15)25(43)37-11-14-6-17(28(31,32)33)10-18(7-14)29(34,35)36/h2-10,12,24H,11H2,1H3,(H,37,43)(H,38,42)(H,40,44)(H2,39,41,45).
What are the key properties of 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 634.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118888905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).