[2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol

C64H59Cl2F3N14O2 — CID 146259866

IUPAC[2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol
SMILESCc1ccc(C(O)(C2=CNNN2C)c2ccc3nc(N4CCC4)c(Cc4ccc(-n5cc(C6CCN6c6nc7ccc(C(O)(c8ccc(C)nc8C)c8cnnn8C)cc7c(Cl)c6Cc6ccc(C(F)(F)F)cc6)cn5)cc4)c(Cl)c3c2)c(C)n1
InChIInChI=1S/C64H59Cl2F3N14O2/c1-36-8-20-51(38(3)73-36)62(84,56-33-70-77-79(56)5)44-16-22-53-47(30-44)58(65)49(60(75-53)81-25-7-26-81)28-41-12-18-46(19-13-41)83-35-42(32-72-83)55-24-27-82(55)61-50(29-40-10-14-43(15-11-40)64(67,68)69)59(66)48-31-45(17-23-54(48)76-61)63(85,57-34-71-78-80(57)6)52-21-9-37(2)74-39(52)4/h8-23,30-35,55,70,77,84-85H,7,24-29H2,1-6H3
InChIKeyZGENQKUTEQCERT-UHFFFAOYSA-N
MW1184.17 g/mol
LogP11.11
Rot. Bonds14

About [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol

[2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol (PubChem CID 146259866) has the molecular formula C64H59Cl2F3N14O2 and a molecular weight of 1184.17 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol.

Molecular Properties

Compound Name[2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol
PubChem CID146259866
Molecular FormulaC64H59Cl2F3N14O2
Molecular Weight1184.17 g/mol
Exact Mass1182.43
IUPAC Name[2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol
SMILESCc1ccc(C(O)(C2=CNNN2C)c2ccc3nc(N4CCC4)c(Cc4ccc(-n5cc(C6CCN6c6nc7ccc(C(O)(c8ccc(C)nc8C)c8cnnn8C)cc7c(Cl)c6Cc6ccc(C(F)(F)F)cc6)cn5)cc4)c(Cl)c3c2)c(C)n1
InChIInChI=1S/C64H59Cl2F3N14O2/c1-36-8-20-51(38(3)73-36)62(84,56-33-70-77-79(56)5)44-16-22-53-47(30-44)58(65)49(60(75-53)81-25-7-26-81)28-41-12-18-46(19-13-41)83-35-42(32-72-83)55-24-27-82(55)61-50(29-40-10-14-43(15-11-40)64(67,68)69)59(66)48-31-45(17-23-54(48)76-61)63(85,57-34-71-78-80(57)6)52-21-9-37(2)74-39(52)4/h8-23,30-35,55,70,77,84-85H,7,24-29H2,1-6H3
InChIKeyZGENQKUTEQCERT-UHFFFAOYSA-N
XLogP11.11
TPSA174.33 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.17
LogP ≤ 511.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol?
The IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol (CID 146259866) is [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol.
What is the SMILES notation for [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol?
The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol is Cc1ccc(C(O)(C2=CNNN2C)c2ccc3nc(N4CCC4)c(Cc4ccc(-n5cc(C6CCN6c6nc7ccc(C(O)(c8ccc(C)nc8C)c8cnnn8C)cc7c(Cl)c6Cc6ccc(C(F)(F)F)cc6)cn5)cc4)c(Cl)c3c2)c(C)n1.
What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol?
The InChIKey is ZGENQKUTEQCERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59Cl2F3N14O2/c1-36-8-20-51(38(3)73-36)62(84,56-33-70-77-79(56)5)44-16-22-53-47(30-44)58(65)49(60(75-53)81-25-7-26-81)28-41-12-18-46(19-13-41)83-35-42(32-72-83)55-24-27-82(55)61-50(29-40-10-14-43(15-11-40)64(67,68)69)59(66)48-31-45(17-23-54(48)76-61)63(85,57-34-71-78-80(57)6)52-21-9-37(2)74-39(52)4/h8-23,30-35,55,70,77,84-85H,7,24-29H2,1-6H3.
What are the key properties of [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol?
[2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol has a molecular weight of 1184.17 g/mol, XLogP of 11.11, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-1-yl)-4-chloro-3-[[4-[4-[1-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-yl]azetidin-2-yl]pyrazol-1-yl]phenyl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyl-1,2-dihydrotriazol-4-yl)methanol is sourced from PubChem (CID 146259866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).