(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol

C82H94Cl5F6N13O7 — CID 159272892

IUPAC(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol
SMILESCC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.CCNC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.OC1(c2cc(Cl)cc3cn[nH]c23)C2CC3CC(C2)CC1C3.O[C@@H](c1cc(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2.O[C@H](c1cc(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2
InChIInChI=1S/C17H20ClF3N4O2.C17H19ClN2O.C16H17ClF3N3O2.2C16H19ClN2O/c1-2-22-16(27)25-5-3-10(4-6-25)17(20,21)15(26)12-13(19)11(18)7-9-8-23-24-14(9)12;18-14-6-11-8-19-20-16(11)15(7-14)17(21)12-2-9-1-10(4-12)5-13(17)3-9;1-8(24)23-4-2-10(3-5-23)16(19,20)15(25)12-13(18)11(17)6-9-7-21-22-14(9)12;2*17-12-7-11-9-18-19-14(11)13(8-12)15(20)16-4-1-10(2-5-16)3-6-16/h7-8,10,15,26H,2-6H2,1H3,(H,22,27)(H,23,24);6-10,12-13,21H,1-5H2,(H,19,20);6-7,10,15,25H,2-5H2,1H3,(H,21,22);2*7-10,15,20H,1-6H2,(H,18,19)/t;;;2*10?,15-,16?/m...10/s1
InChIKeyKXXWPGQUNPUFDQ-KHQZXMSHSA-N
MW1664.99 g/mol
LogP19.05
Rot. Bonds12

About (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol

(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol (PubChem CID 159272892) has the molecular formula C82H94Cl5F6N13O7 and a molecular weight of 1664.99 g/mol. Its IUPAC name is (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol.

Molecular Properties

Compound Name(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol
PubChem CID159272892
Molecular FormulaC82H94Cl5F6N13O7
Molecular Weight1664.99 g/mol
Exact Mass1661.57
IUPAC Name(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol
SMILESCC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.CCNC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.OC1(c2cc(Cl)cc3cn[nH]c23)C2CC3CC(C2)CC1C3.O[C@@H](c1cc(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2.O[C@H](c1cc(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2
InChIInChI=1S/C17H20ClF3N4O2.C17H19ClN2O.C16H17ClF3N3O2.2C16H19ClN2O/c1-2-22-16(27)25-5-3-10(4-6-25)17(20,21)15(26)12-13(19)11(18)7-9-8-23-24-14(9)12;18-14-6-11-8-19-20-16(11)15(7-14)17(21)12-2-9-1-10(4-12)5-13(17)3-9;1-8(24)23-4-2-10(3-5-23)16(19,20)15(25)12-13(18)11(17)6-9-7-21-22-14(9)12;2*17-12-7-11-9-18-19-14(11)13(8-12)15(20)16-4-1-10(2-5-16)3-6-16/h7-8,10,15,26H,2-6H2,1H3,(H,22,27)(H,23,24);6-10,12-13,21H,1-5H2,(H,19,20);6-7,10,15,25H,2-5H2,1H3,(H,21,22);2*7-10,15,20H,1-6H2,(H,18,19)/t;;;2*10?,15-,16?/m...10/s1
InChIKeyKXXWPGQUNPUFDQ-KHQZXMSHSA-N
XLogP19.05
TPSA297.20 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms113
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001664.99
LogP ≤ 519.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol?
The IUPAC name of (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol (CID 159272892) is (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol.
What is the SMILES notation for (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol?
The canonical SMILES for (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol is CC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.CCNC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.OC1(c2cc(Cl)cc3cn[nH]c23)C2CC3CC(C2)CC1C3.O[C@@H](c1cc(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2.O[C@H](c1cc(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2.
What is the InChIKey of (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol?
The InChIKey is KXXWPGQUNPUFDQ-KHQZXMSHSA-N. The full InChI is InChI=1S/C17H20ClF3N4O2.C17H19ClN2O.C16H17ClF3N3O2.2C16H19ClN2O/c1-2-22-16(27)25-5-3-10(4-6-25)17(20,21)15(26)12-13(19)11(18)7-9-8-23-24-14(9)12;18-14-6-11-8-19-20-16(11)15(7-14)17(21)12-2-9-1-10(4-12)5-13(17)3-9;1-8(24)23-4-2-10(3-5-23)16(19,20)15(25)12-13(18)11(17)6-9-7-21-22-14(9)12;2*17-12-7-11-9-18-19-14(11)13(8-12)15(20)16-4-1-10(2-5-16)3-6-16/h7-8,10,15,26H,2-6H2,1H3,(H,22,27)(H,23,24);6-10,12-13,21H,1-5H2,(H,19,20);6-7,10,15,25H,2-5H2,1H3,(H,21,22);2*7-10,15,20H,1-6H2,(H,18,19)/t;;;2*10?,15-,16?/m...10/s1.
What are the key properties of (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol?
(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol has a molecular weight of 1664.99 g/mol, XLogP of 19.05, 12 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;(R)-1-bicyclo[2.2.2]octanyl-(5-chloro-1H-indazol-7-yl)methanol;4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-ethylpiperidine-1-carboxamide;1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone;2-(5-chloro-1H-indazol-7-yl)adamantan-2-ol is sourced from PubChem (CID 159272892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).