propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate

C19H28ClFN4O3 — CID 156570696

IUPACpropan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](Nc2nc(Cl)cc(CN3CCOCC3)c2F)C1
InChIInChI=1S/C19H28ClFN4O3/c1-13(2)28-19(26)25-5-3-4-15(12-25)22-18-17(21)14(10-16(20)23-18)11-24-6-8-27-9-7-24/h10,13,15H,3-9,11-12H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyAZCWSQOTTIOJPS-HNNXBMFYSA-N
MW414.91 g/mol
LogP3.13
Rot. Bonds5

About propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate

propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 156570696) has the molecular formula C19H28ClFN4O3 and a molecular weight of 414.91 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID156570696
Molecular FormulaC19H28ClFN4O3
Molecular Weight414.91 g/mol
Exact Mass414.18
IUPAC Namepropan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](Nc2nc(Cl)cc(CN3CCOCC3)c2F)C1
InChIInChI=1S/C19H28ClFN4O3/c1-13(2)28-19(26)25-5-3-4-15(12-25)22-18-17(21)14(10-16(20)23-18)11-24-6-8-27-9-7-24/h10,13,15H,3-9,11-12H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyAZCWSQOTTIOJPS-HNNXBMFYSA-N
XLogP3.13
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 156570696) is propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](Nc2nc(Cl)cc(CN3CCOCC3)c2F)C1.
What is the InChIKey of propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is AZCWSQOTTIOJPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28ClFN4O3/c1-13(2)28-19(26)25-5-3-4-15(12-25)22-18-17(21)14(10-16(20)23-18)11-24-6-8-27-9-7-24/h10,13,15H,3-9,11-12H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-[[6-chloro-3-fluoro-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156570696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).