2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C20H19ClFN5O — CID 154674400

IUPAC2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCC1(C)Cc2[nH]c(-c3ccnc(N)c3)c(Nc3ccc(Cl)c(F)c3)c2C(=O)N1
InChIInChI=1S/C20H19ClFN5O/c1-20(2)9-14-16(19(28)27-20)18(25-11-3-4-12(21)13(22)8-11)17(26-14)10-5-6-24-15(23)7-10/h3-8,25-26H,9H2,1-2H3,(H2,23,24)(H,27,28)
InChIKeyUSNPBWOQXYDBBU-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.26
Rot. Bonds3

About 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 154674400) has the molecular formula C20H19ClFN5O and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID154674400
Molecular FormulaC20H19ClFN5O
Molecular Weight399.86 g/mol
Exact Mass399.13
IUPAC Name2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCC1(C)Cc2[nH]c(-c3ccnc(N)c3)c(Nc3ccc(Cl)c(F)c3)c2C(=O)N1
InChIInChI=1S/C20H19ClFN5O/c1-20(2)9-14-16(19(28)27-20)18(25-11-3-4-12(21)13(22)8-11)17(26-14)10-5-6-24-15(23)7-10/h3-8,25-26H,9H2,1-2H3,(H2,23,24)(H,27,28)
InChIKeyUSNPBWOQXYDBBU-UHFFFAOYSA-N
XLogP4.26
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 154674400) is 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is CC1(C)Cc2[nH]c(-c3ccnc(N)c3)c(Nc3ccc(Cl)c(F)c3)c2C(=O)N1.
What is the InChIKey of 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is USNPBWOQXYDBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O/c1-20(2)9-14-16(19(28)27-20)18(25-11-3-4-12(21)13(22)8-11)17(26-14)10-5-6-24-15(23)7-10/h3-8,25-26H,9H2,1-2H3,(H2,23,24)(H,27,28).
What are the key properties of 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 399.86 g/mol, XLogP of 4.26, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-pyridinyl)-3-(4-chloro-3-fluoroanilino)-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 154674400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).