Nvp-bbt594

C28H30F3N7O3 — CID 59596344

IUPAC5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(CC3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F
InChIInChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
InChIKeyVQLNKQZLPGLOSI-UHFFFAOYSA-N
MW569.60 g/mol
LogP2.90
Rot. Bonds6

About Nvp-bbt594

Nvp-bbt594 (PubChem CID 59596344) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.60 g/mol. Its IUPAC name is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameNvp-bbt594
PubChem CID59596344
Molecular FormulaC28H30F3N7O3
Molecular Weight569.60 g/mol
Exact Mass569.24
IUPAC Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(CC3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F
InChIInChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
InChIKeyVQLNKQZLPGLOSI-UHFFFAOYSA-N
XLogP2.90
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity904

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze Nvp-bbt594 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ast-487
CID 11409972
1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea
CID 11260561
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-(3-(trifluoromethyl)phenyl)-1H-indole-1-carboxamide
CID 59394429
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294508
N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
CID 155803650
N-(6-{4-[3-(3-Trifluoromethyl-phenyl)-ureido]-phenoxy}-pyrimidin-4-yl)-acetamide
CID 11201276
5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 46224241
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
5-(5,6,7,8-Tetrahydro-pyrido[3,4-d]pyrimidin-4-yloxy)-indole-1-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 46224262
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394184
5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394203
5-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394733

Frequently Asked Questions

What is the IUPAC name of Nvp-bbt594?
The IUPAC name of Nvp-bbt594 (CID 59596344) is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for Nvp-bbt594?
The canonical SMILES for Nvp-bbt594 is CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(CC3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F.
What is the InChIKey of Nvp-bbt594?
The InChIKey is VQLNKQZLPGLOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39).
What are the key properties of Nvp-bbt594?
Nvp-bbt594 has a molecular weight of 569.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Nvp-bbt594 is sourced from PubChem (CID 59596344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).