N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide

C20H21ClF3N5O — CID 171805210

IUPACN-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide
SMILESCN(C)Cc1ccc2c(c1)c1nc(CNC(=O)C3CC3)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C20H21ClF3N5O/c1-28(2)9-11-3-6-14-13(7-11)16-17(29(14)10-20(22,23)24)18(21)27-15(26-16)8-25-19(30)12-4-5-12/h3,6-7,12H,4-5,8-10H2,1-2H3,(H,25,30)
InChIKeyHNABQSIQVXOPHV-UHFFFAOYSA-N
MW439.87 g/mol
LogP3.89
Rot. Bonds6

About N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide

N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 171805210) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide
PubChem CID171805210
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC NameN-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide
SMILESCN(C)Cc1ccc2c(c1)c1nc(CNC(=O)C3CC3)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C20H21ClF3N5O/c1-28(2)9-11-3-6-14-13(7-11)16-17(29(14)10-20(22,23)24)18(21)27-15(26-16)8-25-19(30)12-4-5-12/h3,6-7,12H,4-5,8-10H2,1-2H3,(H,25,30)
InChIKeyHNABQSIQVXOPHV-UHFFFAOYSA-N
XLogP3.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N,N-dimethylacetamide
CID 171805391
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide
CID 171805170
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 171805113
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
CID 171805490
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
CID 171805423
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17478394
1-(3,5-dimethoxybenzoyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 55719260
benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
CID 169238220
CID 67148606
CID 67148606
N-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrrolidine-3-carboxamide
CID 119842564
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
3-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119886335

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide (CID 171805210) is N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide is CN(C)Cc1ccc2c(c1)c1nc(CNC(=O)C3CC3)nc(Cl)c1n2CC(F)(F)F.
What is the InChIKey of N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is HNABQSIQVXOPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O/c1-28(2)9-11-3-6-14-13(7-11)16-17(29(14)10-20(22,23)24)18(21)27-15(26-16)8-25-19(30)12-4-5-12/h3,6-7,12H,4-5,8-10H2,1-2H3,(H,25,30).
What are the key properties of N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide?
N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 439.87 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 171805210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).