4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one

C19H22F3N7O — CID 56679242

IUPAC4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
SMILESNc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C19H22F3N7O/c20-19(21,22)14-9-13-16(17(23)26-14)27-18(30)29(13)11-12-3-4-15(25-10-12)24-5-8-28-6-1-2-7-28/h3-4,9-10H,1-2,5-8,11H2,(H2,23,26)(H,24,25)(H,27,30)
InChIKeyPLQSVDRLCXPXQD-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.28
Rot. Bonds6

About 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one

4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one (PubChem CID 56679242) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
PubChem CID56679242
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
SMILESNc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C19H22F3N7O/c20-19(21,22)14-9-13-16(17(23)26-14)27-18(30)29(13)11-12-3-4-15(25-10-12)24-5-8-28-6-1-2-7-28/h3-4,9-10H,1-2,5-8,11H2,(H2,23,26)(H,24,25)(H,27,30)
InChIKeyPLQSVDRLCXPXQD-UHFFFAOYSA-N
XLogP2.28
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one (CID 56679242) is 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one is Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCC2)nc1.
What is the InChIKey of 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is PLQSVDRLCXPXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c20-19(21,22)14-9-13-16(17(23)26-14)27-18(30)29(13)11-12-3-4-15(25-10-12)24-5-8-28-6-1-2-7-28/h3-4,9-10H,1-2,5-8,11H2,(H2,23,26)(H,24,25)(H,27,30).
What are the key properties of 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one?
4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 421.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 56679242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).