N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid

C20H22ClF3N4O2 — CID 166290108

IUPACN-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cc2cc(CNCc3c(Cl)n[nH]c3C3CC3)ccc2n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN4.C2HF3O2/c1-11-7-14-8-12(3-6-16(14)23(11)2)9-20-10-15-17(13-4-5-13)21-22-18(15)19;3-2(4,5)1(6)7/h3,6-8,13,20H,4-5,9-10H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyLCJHOXYKFZJJQA-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.66
Rot. Bonds5

About N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid

N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 166290108) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID166290108
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC NameN-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cc2cc(CNCc3c(Cl)n[nH]c3C3CC3)ccc2n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN4.C2HF3O2/c1-11-7-14-8-12(3-6-16(14)23(11)2)9-20-10-15-17(13-4-5-13)21-22-18(15)19;3-2(4,5)1(6)7/h3,6-8,13,20H,4-5,9-10H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyLCJHOXYKFZJJQA-UHFFFAOYSA-N
XLogP4.66
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67042183
4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidine-1-carboxylic acid
CID 67043220
(3R)-3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 67355156
3-(3-chloro-2H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 68512579
[4-[3-chloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]-2-fluorophenyl]methanamine
CID 141328565
N-[[4-[3,5-dichloro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
CID 141328569
[4-[3-chloro-5-fluoro-2-(5-methyl-1H-pyrazol-3-yl)indol-1-yl]phenyl]methanamine
CID 141328593
[4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174651352
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 154884487
2-(2H-indazol-3-yl)-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 154888482
2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
CID 154924761
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(1H-indol-7-yl)-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 166217816

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid (CID 166290108) is N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid is Cc1cc2cc(CNCc3c(Cl)n[nH]c3C3CC3)ccc2n1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LCJHOXYKFZJJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4.C2HF3O2/c1-11-7-14-8-12(3-6-16(14)23(11)2)9-20-10-15-17(13-4-5-13)21-22-18(15)19;3-2(4,5)1(6)7/h3,6-8,13,20H,4-5,9-10H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 442.87 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methyl]-1-(1,2-dimethylindol-5-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166290108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).