2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one

C47H42F5N9O — CID 137388703

IUPAC2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one
SMILESCc1nc2cc(-c3ncc(F)cc3-c3cnn(CC4C[C@@H](F)[C@H](F)C4)c3)ccc2n1C1CCCC1(F)Cn1cc(-c2cc(F)cnc2-c2ccc3c(c2)C(=O)N(C2CC2)C3)cn1
InChIInChI=1S/C47H42F5N9O/c1-26-57-41-14-29(45-36(15-33(48)20-54-45)31-17-55-58(22-31)21-27-11-39(50)40(51)12-27)6-9-42(41)61(26)43-3-2-10-47(43,52)25-59-23-32(18-56-59)37-16-34(49)19-53-44(37)28-4-5-30-24-60(35-7-8-35)46(62)38(30)13-28/h4-6,9,13-20,22-23,27,35,39-40,43H,2-3,7-8,10-12,21,24-25H2,1H3/t39-,40-,43?,47?/m1/s1
InChIKeyJXJNYHPJVVZLNK-BNSYPOEMSA-N
MW843.91 g/mol
LogP9.81
Rot. Bonds10

About 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one

2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 137388703) has the molecular formula C47H42F5N9O and a molecular weight of 843.91 g/mol. Its IUPAC name is 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one
PubChem CID137388703
Molecular FormulaC47H42F5N9O
Molecular Weight843.91 g/mol
Exact Mass843.34
IUPAC Name2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one
SMILESCc1nc2cc(-c3ncc(F)cc3-c3cnn(CC4C[C@@H](F)[C@H](F)C4)c3)ccc2n1C1CCCC1(F)Cn1cc(-c2cc(F)cnc2-c2ccc3c(c2)C(=O)N(C2CC2)C3)cn1
InChIInChI=1S/C47H42F5N9O/c1-26-57-41-14-29(45-36(15-33(48)20-54-45)31-17-55-58(22-31)21-27-11-39(50)40(51)12-27)6-9-42(41)61(26)43-3-2-10-47(43,52)25-59-23-32(18-56-59)37-16-34(49)19-53-44(37)28-4-5-30-24-60(35-7-8-35)46(62)38(30)13-28/h4-6,9,13-20,22-23,27,35,39-40,43H,2-3,7-8,10-12,21,24-25H2,1H3/t39-,40-,43?,47?/m1/s1
InChIKeyJXJNYHPJVVZLNK-BNSYPOEMSA-N
XLogP9.81
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.91
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one (CID 137388703) is 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one is Cc1nc2cc(-c3ncc(F)cc3-c3cnn(CC4C[C@@H](F)[C@H](F)C4)c3)ccc2n1C1CCCC1(F)Cn1cc(-c2cc(F)cnc2-c2ccc3c(c2)C(=O)N(C2CC2)C3)cn1.
What is the InChIKey of 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is JXJNYHPJVVZLNK-BNSYPOEMSA-N. The full InChI is InChI=1S/C47H42F5N9O/c1-26-57-41-14-29(45-36(15-33(48)20-54-45)31-17-55-58(22-31)21-27-11-39(50)40(51)12-27)6-9-42(41)61(26)43-3-2-10-47(43,52)25-59-23-32(18-56-59)37-16-34(49)19-53-44(37)28-4-5-30-24-60(35-7-8-35)46(62)38(30)13-28/h4-6,9,13-20,22-23,27,35,39-40,43H,2-3,7-8,10-12,21,24-25H2,1H3/t39-,40-,43?,47?/m1/s1.
What are the key properties of 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one?
2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 843.91 g/mol, XLogP of 9.81, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 137388703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).