2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C19H18ClF2N7O — CID 146307735

IUPAC2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC(N)C(F)(F)C5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C19H18ClF2N7O/c1-27-6-11-12(26-27)4-3-9(15(11)20)10-5-24-16-14(10)17(30)28(2)18(25-16)29-7-13(23)19(21,22)8-29/h3-6,13,24H,7-8,23H2,1-2H3
InChIKeyGPBWYCINPQCAFJ-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.25
Rot. Bonds2

About 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307735) has the molecular formula C19H18ClF2N7O and a molecular weight of 433.85 g/mol. Its IUPAC name is 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307735
Molecular FormulaC19H18ClF2N7O
Molecular Weight433.85 g/mol
Exact Mass433.12
IUPAC Name2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC(N)C(F)(F)C5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C19H18ClF2N7O/c1-27-6-11-12(26-27)4-3-9(15(11)20)10-5-24-16-14(10)17(30)28(2)18(25-16)29-7-13(23)19(21,22)8-29/h3-6,13,24H,7-8,23H2,1-2H3
InChIKeyGPBWYCINPQCAFJ-UHFFFAOYSA-N
XLogP2.25
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307735) is 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC(N)C(F)(F)C5)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GPBWYCINPQCAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N7O/c1-27-6-11-12(26-27)4-3-9(15(11)20)10-5-24-16-14(10)17(30)28(2)18(25-16)29-7-13(23)19(21,22)8-29/h3-6,13,24H,7-8,23H2,1-2H3.
What are the key properties of 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 433.85 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,3-difluoropyrrolidin-1-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).