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

C19H19ClFN7O — CID 146307778

IUPAC2-[(3R,4S)-3-amino-4-fluoropyrrolidin-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(N5C[C@@H](N)[C@@H](F)C5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C19H19ClFN7O/c1-26-6-11-14(25-26)4-3-9(16(11)20)10-5-23-17-15(10)18(29)27(2)19(24-17)28-7-12(21)13(22)8-28/h3-6,12-13,23H,7-8,22H2,1-2H3/t12-,13+/m0/s1
InChIKeyWJVIRGRPYITSRM-QWHCGFSZSA-N
MW415.86 g/mol
LogP1.95
Rot. Bonds2

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

2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307778) has the molecular formula C19H19ClFN7O and a molecular weight of 415.86 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307778
Molecular FormulaC19H19ClFN7O
Molecular Weight415.86 g/mol
Exact Mass415.13
IUPAC Name2-[(3R,4S)-3-amino-4-fluoropyrrolidin-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(N5C[C@@H](N)[C@@H](F)C5)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C19H19ClFN7O/c1-26-6-11-14(25-26)4-3-9(16(11)20)10-5-23-17-15(10)18(29)27(2)19(24-17)28-7-12(21)13(22)8-28/h3-6,12-13,23H,7-8,22H2,1-2H3/t12-,13+/m0/s1
InChIKeyWJVIRGRPYITSRM-QWHCGFSZSA-N
XLogP1.95
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307778) is 2-[(3R,4S)-3-amino-4-fluoropyrrolidin-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-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R,4S)-3-amino-4-fluoropyrrolidin-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(N5C[C@@H](N)[C@@H](F)C5)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WJVIRGRPYITSRM-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H19ClFN7O/c1-26-6-11-14(25-26)4-3-9(16(11)20)10-5-23-17-15(10)18(29)27(2)19(24-17)28-7-12(21)13(22)8-28/h3-6,12-13,23H,7-8,22H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 415.86 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).