3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline

C73H67F3N12 — CID 137392128

IUPAC3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
SMILESCc1ccc(-c2cnn(C[C@@H]3C[C@@H](F)CC3c3ccnc4cc(-c5nc(C)ccc5-c5cnn(C[C@H]6C[C@@H](F)CC6c6c(F)cnc7cc(-c8nc(C)ccc8-c8cnn(CC9(C)CCCC9)c8)ccc67)c5)ccc34)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C73H67F3N12/c1-43-9-16-57(70(83-43)47-13-12-46-8-7-24-77-66(46)28-47)52-33-80-86(39-52)37-50-26-55(74)31-63(50)60-21-25-78-67-29-48(14-19-61(60)67)71-58(17-10-44(2)84-71)53-34-81-87(40-53)38-51-27-56(75)32-64(51)69-62-20-15-49(30-68(62)79-36-65(69)76)72-59(18-11-45(3)85-72)54-35-82-88(41-54)42-73(4)22-5-6-23-73/h7-21,24-25,28-30,33-36,39-41,50-51,55-56,63-64H,5-6,22-23,26-27,31-32,37-38,42H2,1-4H3/t50-,51+,55+,56+,63?,64?/m0/s1
InChIKeyLYPQXXZWMNQNJR-XEXBBTEBSA-N
MW1169.42 g/mol
LogP16.82
Rot. Bonds14

About 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline

3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline (PubChem CID 137392128) has the molecular formula C73H67F3N12 and a molecular weight of 1169.42 g/mol. Its IUPAC name is 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline.

Molecular Properties

Compound Name3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
PubChem CID137392128
Molecular FormulaC73H67F3N12
Molecular Weight1169.42 g/mol
Exact Mass1168.56
IUPAC Name3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
SMILESCc1ccc(-c2cnn(C[C@@H]3C[C@@H](F)CC3c3ccnc4cc(-c5nc(C)ccc5-c5cnn(C[C@H]6C[C@@H](F)CC6c6c(F)cnc7cc(-c8nc(C)ccc8-c8cnn(CC9(C)CCCC9)c8)ccc67)c5)ccc34)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C73H67F3N12/c1-43-9-16-57(70(83-43)47-13-12-46-8-7-24-77-66(46)28-47)52-33-80-86(39-52)37-50-26-55(74)31-63(50)60-21-25-78-67-29-48(14-19-61(60)67)71-58(17-10-44(2)84-71)53-34-81-87(40-53)38-51-27-56(75)32-64(51)69-62-20-15-49(30-68(62)79-36-65(69)76)72-59(18-11-45(3)85-72)54-35-82-88(41-54)42-73(4)22-5-6-23-73/h7-21,24-25,28-30,33-36,39-41,50-51,55-56,63-64H,5-6,22-23,26-27,31-32,37-38,42H2,1-4H3/t50-,51+,55+,56+,63?,64?/m0/s1
InChIKeyLYPQXXZWMNQNJR-XEXBBTEBSA-N
XLogP16.82
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.42
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline?
The IUPAC name of 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline (CID 137392128) is 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline.
What is the SMILES notation for 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline?
The canonical SMILES for 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline is Cc1ccc(-c2cnn(C[C@@H]3C[C@@H](F)CC3c3ccnc4cc(-c5nc(C)ccc5-c5cnn(C[C@H]6C[C@@H](F)CC6c6c(F)cnc7cc(-c8nc(C)ccc8-c8cnn(CC9(C)CCCC9)c8)ccc67)c5)ccc34)c2)c(-c2ccc3cccnc3c2)n1.
What is the InChIKey of 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline?
The InChIKey is LYPQXXZWMNQNJR-XEXBBTEBSA-N. The full InChI is InChI=1S/C73H67F3N12/c1-43-9-16-57(70(83-43)47-13-12-46-8-7-24-77-66(46)28-47)52-33-80-86(39-52)37-50-26-55(74)31-63(50)60-21-25-78-67-29-48(14-19-61(60)67)71-58(17-10-44(2)84-71)53-34-81-87(40-53)38-51-27-56(75)32-64(51)69-62-20-15-49(30-68(62)79-36-65(69)76)72-59(18-11-45(3)85-72)54-35-82-88(41-54)42-73(4)22-5-6-23-73/h7-21,24-25,28-30,33-36,39-41,50-51,55-56,63-64H,5-6,22-23,26-27,31-32,37-38,42H2,1-4H3/t50-,51+,55+,56+,63?,64?/m0/s1.
What are the key properties of 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline?
3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline has a molecular weight of 1169.42 g/mol, XLogP of 16.82, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline is sourced from PubChem (CID 137392128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).