(3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide

C24H32ClN5O3 — CID 67042942

IUPAC(3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide
SMILESCO[C@H]1CNC[C@@H]1C(=O)Nc1cc(-c2cccc(NCC3C[C@@H](C)O[C@@H](C)C3)n2)c(Cl)cn1
InChIInChI=1S/C24H32ClN5O3/c1-14-7-16(8-15(2)33-14)10-27-22-6-4-5-20(29-22)17-9-23(28-12-19(17)25)30-24(31)18-11-26-13-21(18)32-3/h4-6,9,12,14-16,18,21,26H,7-8,10-11,13H2,1-3H3,(H,27,29)(H,28,30,31)/t14-,15+,16?,18-,21-/m0/s1
InChIKeyMPQDXNAHHZDQAX-KRAKHDRDSA-N
MW474.01 g/mol
LogP3.59
Rot. Bonds7

About (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide

(3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide (PubChem CID 67042942) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide
PubChem CID67042942
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name(3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide
SMILESCO[C@H]1CNC[C@@H]1C(=O)Nc1cc(-c2cccc(NCC3C[C@@H](C)O[C@@H](C)C3)n2)c(Cl)cn1
InChIInChI=1S/C24H32ClN5O3/c1-14-7-16(8-15(2)33-14)10-27-22-6-4-5-20(29-22)17-9-23(28-12-19(17)25)30-24(31)18-11-26-13-21(18)32-3/h4-6,9,12,14-16,18,21,26H,7-8,10-11,13H2,1-3H3,(H,27,29)(H,28,30,31)/t14-,15+,16?,18-,21-/m0/s1
InChIKeyMPQDXNAHHZDQAX-KRAKHDRDSA-N
XLogP3.59
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide (CID 67042942) is (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide is CO[C@H]1CNC[C@@H]1C(=O)Nc1cc(-c2cccc(NCC3C[C@@H](C)O[C@@H](C)C3)n2)c(Cl)cn1.
What is the InChIKey of (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide?
The InChIKey is MPQDXNAHHZDQAX-KRAKHDRDSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-14-7-16(8-15(2)33-14)10-27-22-6-4-5-20(29-22)17-9-23(28-12-19(17)25)30-24(31)18-11-26-13-21(18)32-3/h4-6,9,12,14-16,18,21,26H,7-8,10-11,13H2,1-3H3,(H,27,29)(H,28,30,31)/t14-,15+,16?,18-,21-/m0/s1.
What are the key properties of (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide?
(3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide is sourced from PubChem (CID 67042942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).