[1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride

C71H106BrClF4N12O10 — CID 158726477

IUPAC[1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(F)cc2Br)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1.Cl.OCC1CCN(c2cc(F)cnc2C2CNC2)CC1.OCC1CCNCC1
InChIInChI=1S/2C19H28FN3O3.C14H20FN3O.C13H16BrFN2O2.C6H13NO.ClH/c2*1-19(2,3)26-18(25)23-10-14(11-23)17-16(8-15(20)9-21-17)22-6-4-13(12-24)5-7-22;15-12-5-13(14(17-8-12)11-6-16-7-11)18-3-1-10(9-19)2-4-18;1-13(2,3)19-12(18)17-6-8(7-17)11-10(14)4-9(15)5-16-11;8-5-6-1-3-7-4-2-6;/h2*8-9,13-14,24H,4-7,10-12H2,1-3H3;5,8,10-11,16,19H,1-4,6-7,9H2;4-5,8H,6-7H2,1-3H3;6-8H,1-5H2;1H
InChIKeyNMLQYDHMGIJRCP-UHFFFAOYSA-N
MW1479.05 g/mol
LogP10.36
Rot. Bonds11

About [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride

[1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride (PubChem CID 158726477) has the molecular formula C71H106BrClF4N12O10 and a molecular weight of 1479.05 g/mol. Its IUPAC name is [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride.

Molecular Properties

Compound Name[1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride
PubChem CID158726477
Molecular FormulaC71H106BrClF4N12O10
Molecular Weight1479.05 g/mol
Exact Mass1476.70
IUPAC Name[1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(F)cc2Br)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1.Cl.OCC1CCN(c2cc(F)cnc2C2CNC2)CC1.OCC1CCNCC1
InChIInChI=1S/2C19H28FN3O3.C14H20FN3O.C13H16BrFN2O2.C6H13NO.ClH/c2*1-19(2,3)26-18(25)23-10-14(11-23)17-16(8-15(20)9-21-17)22-6-4-13(12-24)5-7-22;15-12-5-13(14(17-8-12)11-6-16-7-11)18-3-1-10(9-19)2-4-18;1-13(2,3)19-12(18)17-6-8(7-17)11-10(14)4-9(15)5-16-11;8-5-6-1-3-7-4-2-6;/h2*8-9,13-14,24H,4-7,10-12H2,1-3H3;5,8,10-11,16,19H,1-4,6-7,9H2;4-5,8H,6-7H2,1-3H3;6-8H,1-5H2;1H
InChIKeyNMLQYDHMGIJRCP-UHFFFAOYSA-N
XLogP10.36
TPSA254.88 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001479.05
LogP ≤ 510.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-8-(trifluoromethyl)-1,7-naphthyridine;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-yl]carbamate;methanol;bis((3R,5S)-5-methyl-1-[8-(trifluoromethyl)-1,7-naphthyridin-5-yl]piperidin-3-amine)
CID 157768489
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate;6-methylpyridin-3-amine
CID 157636951
2-(Azetidin-3-yl)-5-fluoro-3-phenylpyridine;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-(5-fluoro-3-phenyl-2-pyridinyl)azetidine-1-carboxylate);phenylboronic acid;hydrochloride
CID 161406063

Frequently Asked Questions

What is the IUPAC name of [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride?
The IUPAC name of [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride (CID 158726477) is [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride.
What is the SMILES notation for [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride?
The canonical SMILES for [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride is CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2Br)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1.CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1.Cl.OCC1CCN(c2cc(F)cnc2C2CNC2)CC1.OCC1CCNCC1.
What is the InChIKey of [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride?
The InChIKey is NMLQYDHMGIJRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H28FN3O3.C14H20FN3O.C13H16BrFN2O2.C6H13NO.ClH/c2*1-19(2,3)26-18(25)23-10-14(11-23)17-16(8-15(20)9-21-17)22-6-4-13(12-24)5-7-22;15-12-5-13(14(17-8-12)11-6-16-7-11)18-3-1-10(9-19)2-4-18;1-13(2,3)19-12(18)17-6-8(7-17)11-10(14)4-9(15)5-16-11;8-5-6-1-3-7-4-2-6;/h2*8-9,13-14,24H,4-7,10-12H2,1-3H3;5,8,10-11,16,19H,1-4,6-7,9H2;4-5,8H,6-7H2,1-3H3;6-8H,1-5H2;1H.
What are the key properties of [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride?
[1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride has a molecular weight of 1479.05 g/mol, XLogP of 10.36, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(azetidin-3-yl)-5-fluoro-3-pyridinyl]piperidin-4-yl]methanol;tert-butyl 3-(3-bromo-5-fluoro-2-pyridinyl)azetidine-1-carboxylate;bis(tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate);piperidin-4-ylmethanol;hydrochloride is sourced from PubChem (CID 158726477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).