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

C72H65F3N12 — CID 137388803

IUPAC7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline
SMILESCc1ccc(-c2cnn(C[C@H]3C[C@H](F)CC3c3ccnc4cc(-c5nc(C)ccc5-c5cnn(C[C@H]6C[C@@H](F)CC6c6ccnc7cc(-c8nc(C)ccc8-c8cnn(C[C@H]9CC[C@@H](F)C9)c8)ccc67)c5)ccc34)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C72H65F3N12/c1-42-7-16-59(70(82-42)47-11-10-46-5-4-22-76-67(46)28-47)53-34-80-86(40-53)37-50-26-56(74)31-65(50)62-21-24-78-69-30-49(13-19-64(62)69)72-60(17-8-44(3)84-72)54-35-81-87(41-54)38-51-27-57(75)32-66(51)61-20-23-77-68-29-48(12-18-63(61)68)71-58(15-6-43(2)83-71)52-33-79-85(39-52)36-45-9-14-55(73)25-45/h4-8,10-13,15-24,28-30,33-35,39-41,45,50-51,55-57,65-66H,9,14,25-27,31-32,36-38H2,1-3H3/t45-,50+,51+,55+,56-,57+,65?,66?/m0/s1
InChIKeyOEPIIJJQZJKGPW-HRFOJIJZSA-N
MW1155.39 g/mol
LogP16.23
Rot. Bonds14

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

7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline (PubChem CID 137388803) has the molecular formula C72H65F3N12 and a molecular weight of 1155.39 g/mol. Its IUPAC name is 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline.

Molecular Properties

Compound Name7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline
PubChem CID137388803
Molecular FormulaC72H65F3N12
Molecular Weight1155.39 g/mol
Exact Mass1154.54
IUPAC Name7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline
SMILESCc1ccc(-c2cnn(C[C@H]3C[C@H](F)CC3c3ccnc4cc(-c5nc(C)ccc5-c5cnn(C[C@H]6C[C@@H](F)CC6c6ccnc7cc(-c8nc(C)ccc8-c8cnn(C[C@H]9CC[C@@H](F)C9)c8)ccc67)c5)ccc34)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C72H65F3N12/c1-42-7-16-59(70(82-42)47-11-10-46-5-4-22-76-67(46)28-47)53-34-80-86(40-53)37-50-26-56(74)31-65(50)62-21-24-78-69-30-49(13-19-64(62)69)72-60(17-8-44(3)84-72)54-35-81-87(41-54)38-51-27-57(75)32-66(51)61-20-23-77-68-29-48(12-18-63(61)68)71-58(15-6-43(2)83-71)52-33-79-85(39-52)36-45-9-14-55(73)25-45/h4-8,10-13,15-24,28-30,33-35,39-41,45,50-51,55-57,65-66H,9,14,25-27,31-32,36-38H2,1-3H3/t45-,50+,51+,55+,56-,57+,65?,66?/m0/s1
InChIKeyOEPIIJJQZJKGPW-HRFOJIJZSA-N
XLogP16.23
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.39
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline?
The IUPAC name of 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline (CID 137388803) is 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline.
What is the SMILES notation for 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline?
The canonical SMILES for 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline is Cc1ccc(-c2cnn(C[C@H]3C[C@H](F)CC3c3ccnc4cc(-c5nc(C)ccc5-c5cnn(C[C@H]6C[C@@H](F)CC6c6ccnc7cc(-c8nc(C)ccc8-c8cnn(C[C@H]9CC[C@@H](F)C9)c8)ccc67)c5)ccc34)c2)c(-c2ccc3cccnc3c2)n1.
What is the InChIKey of 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline?
The InChIKey is OEPIIJJQZJKGPW-HRFOJIJZSA-N. The full InChI is InChI=1S/C72H65F3N12/c1-42-7-16-59(70(82-42)47-11-10-46-5-4-22-76-67(46)28-47)53-34-80-86(40-53)37-50-26-56(74)31-65(50)62-21-24-78-69-30-49(13-19-64(62)69)72-60(17-8-44(3)84-72)54-35-81-87(41-54)38-51-27-57(75)32-66(51)61-20-23-77-68-29-48(12-18-63(61)68)71-58(15-6-43(2)83-71)52-33-79-85(39-52)36-45-9-14-55(73)25-45/h4-8,10-13,15-24,28-30,33-35,39-41,45,50-51,55-57,65-66H,9,14,25-27,31-32,36-38H2,1-3H3/t45-,50+,51+,55+,56-,57+,65?,66?/m0/s1.
What are the key properties of 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline?
7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline has a molecular weight of 1155.39 g/mol, XLogP of 16.23, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-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]quinoline is sourced from PubChem (CID 137388803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).