1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine

C16H22F3N5 — CID 123603922

IUPAC1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESCn1ccc2c(NC3CCC(NCC(F)(F)F)CC3)c(N)cnc21
InChIInChI=1S/C16H22F3N5/c1-24-7-6-12-14(13(20)8-21-15(12)24)23-11-4-2-10(3-5-11)22-9-16(17,18)19/h6-8,10-11,22H,2-5,9,20H2,1H3,(H,21,23)
InChIKeyDQRVHKXOKWEAFZ-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.03
Rot. Bonds4

About 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine

1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine (PubChem CID 123603922) has the molecular formula C16H22F3N5 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine.

Molecular Properties

Compound Name1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
PubChem CID123603922
Molecular FormulaC16H22F3N5
Molecular Weight341.38 g/mol
Exact Mass341.18
IUPAC Name1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESCn1ccc2c(NC3CCC(NCC(F)(F)F)CC3)c(N)cnc21
InChIInChI=1S/C16H22F3N5/c1-24-7-6-12-14(13(20)8-21-15(12)24)23-11-4-2-10(3-5-11)22-9-16(17,18)19/h6-8,10-11,22H,2-5,9,20H2,1H3,(H,21,23)
InChIKeyDQRVHKXOKWEAFZ-UHFFFAOYSA-N
XLogP3.03
TPSA67.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The IUPAC name of 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine (CID 123603922) is 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine.
What is the SMILES notation for 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The canonical SMILES for 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine is Cn1ccc2c(NC3CCC(NCC(F)(F)F)CC3)c(N)cnc21.
What is the InChIKey of 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
The InChIKey is DQRVHKXOKWEAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5/c1-24-7-6-12-14(13(20)8-21-15(12)24)23-11-4-2-10(3-5-11)22-9-16(17,18)19/h6-8,10-11,22H,2-5,9,20H2,1H3,(H,21,23).
What are the key properties of 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine?
1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine has a molecular weight of 341.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine is sourced from PubChem (CID 123603922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).