(3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid

C13H11Cl2F2N5O2 — CID 170439066

IUPAC(3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(c1nc(Cl)nc2c(F)c(Cl)ncc12)[C@H]1CN(C(=O)O)C[C@H]1F
InChIInChI=1S/C13H11Cl2F2N5O2/c1-21(7-4-22(13(23)24)3-6(7)16)11-5-2-18-10(14)8(17)9(5)19-12(15)20-11/h2,6-7H,3-4H2,1H3,(H,23,24)/t6-,7+/m1/s1
InChIKeyWGOCTWDJWHNHRG-RQJHMYQMSA-N
MW378.17 g/mol
LogP2.61
Rot. Bonds2

About (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid

(3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 170439066) has the molecular formula C13H11Cl2F2N5O2 and a molecular weight of 378.17 g/mol. Its IUPAC name is (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID170439066
Molecular FormulaC13H11Cl2F2N5O2
Molecular Weight378.17 g/mol
Exact Mass377.03
IUPAC Name(3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(c1nc(Cl)nc2c(F)c(Cl)ncc12)[C@H]1CN(C(=O)O)C[C@H]1F
InChIInChI=1S/C13H11Cl2F2N5O2/c1-21(7-4-22(13(23)24)3-6(7)16)11-5-2-18-10(14)8(17)9(5)19-12(15)20-11/h2,6-7H,3-4H2,1H3,(H,23,24)/t6-,7+/m1/s1
InChIKeyWGOCTWDJWHNHRG-RQJHMYQMSA-N
XLogP2.61
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid (CID 170439066) is (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid is CN(c1nc(Cl)nc2c(F)c(Cl)ncc12)[C@H]1CN(C(=O)O)C[C@H]1F.
What is the InChIKey of (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is WGOCTWDJWHNHRG-RQJHMYQMSA-N. The full InChI is InChI=1S/C13H11Cl2F2N5O2/c1-21(7-4-22(13(23)24)3-6(7)16)11-5-2-18-10(14)8(17)9(5)19-12(15)20-11/h2,6-7H,3-4H2,1H3,(H,23,24)/t6-,7+/m1/s1.
What are the key properties of (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid?
(3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 378.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-methylamino]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170439066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).