ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate

C19H21ClFN3O2 — CID 86603759

IUPACethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(N[C@@H]2CCN(Cc3ccccc3)C2)nc1Cl
InChIInChI=1S/C19H21ClFN3O2/c1-2-26-19(25)15-10-16(21)18(23-17(15)20)22-14-8-9-24(12-14)11-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyFLBNXSANCBMWAJ-CQSZACIVSA-N
MW377.85 g/mol
LogP3.74
Rot. Bonds6

About ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate

ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate (PubChem CID 86603759) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
PubChem CID86603759
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Nameethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(N[C@@H]2CCN(Cc3ccccc3)C2)nc1Cl
InChIInChI=1S/C19H21ClFN3O2/c1-2-26-19(25)15-10-16(21)18(23-17(15)20)22-14-8-9-24(12-14)11-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyFLBNXSANCBMWAJ-CQSZACIVSA-N
XLogP3.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.74
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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Related Compounds

ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376
methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate
CID 113223887
6-N-(1-benzylpiperidin-4-yl)-2-N-ethyl-3,5-difluoropyridine-2,6-diamine
CID 114074043
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
4-N-(1-benzylpyrrolidin-3-yl)-2-methylpyrimidine-4,6-diamine
CID 130559123
2-[(1-benzylpiperidin-4-yl)amino]-6-chloro-N-(3-chlorophenyl)-5-fluoropyridine-3-carboxamide
CID 71495154
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 158544684
ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 86603679
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
1-benzyl-N-(2-chloro-4-fluorophenyl)pyrrolidin-3-amine
CID 43150727
N-(1-benzylpyrrolidin-3-yl)-3-methylpyridin-2-amine
CID 130165925

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate (CID 86603759) is ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate is CCOC(=O)c1cc(F)c(N[C@@H]2CCN(Cc3ccccc3)C2)nc1Cl.
What is the InChIKey of ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate?
The InChIKey is FLBNXSANCBMWAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c1-2-26-19(25)15-10-16(21)18(23-17(15)20)22-14-8-9-24(12-14)11-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate?
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 86603759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).