N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine

C15H16ClN5O2 — CID 95901073

IUPACN-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N[C@@H]2CCN(Cc3ccnc(Cl)c3)C2)nc1
InChIInChI=1S/C15H16ClN5O2/c16-14-7-11(3-5-17-14)9-20-6-4-12(10-20)19-15-2-1-13(8-18-15)21(22)23/h1-3,5,7-8,12H,4,6,9-10H2,(H,18,19)/t12-/m1/s1
InChIKeyBYCARQNGDIKMPO-GFCCVEGCSA-N
MW333.78 g/mol
LogP2.72
Rot. Bonds5

About N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine

N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine (PubChem CID 95901073) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
PubChem CID95901073
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC NameN-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N[C@@H]2CCN(Cc3ccnc(Cl)c3)C2)nc1
InChIInChI=1S/C15H16ClN5O2/c16-14-7-11(3-5-17-14)9-20-6-4-12(10-20)19-15-2-1-13(8-18-15)21(22)23/h1-3,5,7-8,12H,4,6,9-10H2,(H,18,19)/t12-/m1/s1
InChIKeyBYCARQNGDIKMPO-GFCCVEGCSA-N
XLogP2.72
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
CID 47054301
2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904212
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97076768
N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901084
N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 75496969
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 96519854
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172893141
[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol
CID 96508229

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The IUPAC name of N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine (CID 95901073) is N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(N[C@@H]2CCN(Cc3ccnc(Cl)c3)C2)nc1.
What is the InChIKey of N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The InChIKey is BYCARQNGDIKMPO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c16-14-7-11(3-5-17-14)9-20-6-4-12(10-20)19-15-2-1-13(8-18-15)21(22)23/h1-3,5,7-8,12H,4,6,9-10H2,(H,18,19)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine has a molecular weight of 333.78 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine is sourced from PubChem (CID 95901073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).