tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate

C21H28ClN5O3 — CID 172626579

IUPACtert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(Cl)ncc2-c2cnn(C3COC3)c2)C1
InChIInChI=1S/C21H28ClN5O3/c1-21(2,3)30-20(28)25-15-5-4-6-26(11-15)18-7-19(22)23-9-17(18)14-8-24-27(10-14)16-12-29-13-16/h7-10,15-16H,4-6,11-13H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyWACYMEOJUBJCQY-HNNXBMFYSA-N
MW433.94 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 172626579) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID172626579
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Nametert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(Cl)ncc2-c2cnn(C3COC3)c2)C1
InChIInChI=1S/C21H28ClN5O3/c1-21(2,3)30-20(28)25-15-5-4-6-26(11-15)18-7-19(22)23-9-17(18)14-8-24-27(10-14)16-12-29-13-16/h7-10,15-16H,4-6,11-13H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyWACYMEOJUBJCQY-HNNXBMFYSA-N
XLogP3.66
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626587
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3S)-1-[2-chloro-5-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626280
tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626331
tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626864
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 130442292
tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate
CID 174369948
tert-butyl N-[(3R,4S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626334
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626714
tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
CID 172626995
2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid
CID 172626704
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate (CID 172626579) is tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(Cl)ncc2-c2cnn(C3COC3)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is WACYMEOJUBJCQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-21(2,3)30-20(28)25-15-5-4-6-26(11-15)18-7-19(22)23-9-17(18)14-8-24-27(10-14)16-12-29-13-16/h7-10,15-16H,4-6,11-13H2,1-3H3,(H,25,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 433.94 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172626579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).