8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C28H35F3N8O2 — CID 54583357

IUPAC8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIInChI=1S/C28H35F3N8O2/c1-37(2)11-4-12-39-13-9-17(10-14-39)18-6-8-22(41-28(29,30)31)21(15-18)34-27-33-16-19-5-7-20-24(26(32)40)36-38(3)25(20)23(19)35-27/h6,8,15-17H,4-5,7,9-14H2,1-3H3,(H2,32,40)(H,33,34,35)
InChIKeyHNIOCCUDARXKTR-UHFFFAOYSA-N
MW572.64 g/mol
LogP3.85
Rot. Bonds9

About 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 54583357) has the molecular formula C28H35F3N8O2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID54583357
Molecular FormulaC28H35F3N8O2
Molecular Weight572.64 g/mol
Exact Mass572.28
IUPAC Name8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIInChI=1S/C28H35F3N8O2/c1-37(2)11-4-12-39-13-9-17(10-14-39)18-6-8-22(41-28(29,30)31)21(15-18)34-27-33-16-19-5-7-20-24(26(32)40)36-38(3)25(20)23(19)35-27/h6,8,15-17H,4-5,7,9-14H2,1-3H3,(H2,32,40)(H,33,34,35)
InChIKeyHNIOCCUDARXKTR-UHFFFAOYSA-N
XLogP3.85
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 54583357) is 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1.
What is the InChIKey of 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is HNIOCCUDARXKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O2/c1-37(2)11-4-12-39-13-9-17(10-14-39)18-6-8-22(41-28(29,30)31)21(15-18)34-27-33-16-19-5-7-20-24(26(32)40)36-38(3)25(20)23(19)35-27/h6,8,15-17H,4-5,7,9-14H2,1-3H3,(H2,32,40)(H,33,34,35).
What are the key properties of 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 54583357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).