2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one

C45H46FN9O — CID 137392247

IUPAC2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCc1ccc(-c2cnn(CC(C)C)c2)c(-c2ccc3c(c2)C(=O)N(C2CC2CC(C)CCn2ncc(-c4ccc(C)nc4-c4ccn5ccnc5c4)c2F)C3)n1
InChIInChI=1S/C45H46FN9O/c1-27(2)24-53-25-35(22-48-53)36-10-6-29(4)50-42(36)31-8-9-33-26-54(45(56)38(33)19-31)40-20-34(40)18-28(3)12-16-55-44(46)39(23-49-55)37-11-7-30(5)51-43(37)32-13-15-52-17-14-47-41(52)21-32/h6-11,13-15,17,19,21-23,25,27-28,34,40H,12,16,18,20,24,26H2,1-5H3
InChIKeyYUNJEUNYJKKMKO-UHFFFAOYSA-N
MW747.92 g/mol
LogP9.06
Rot. Bonds12

About 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one

2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 137392247) has the molecular formula C45H46FN9O and a molecular weight of 747.92 g/mol. Its IUPAC name is 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one
PubChem CID137392247
Molecular FormulaC45H46FN9O
Molecular Weight747.92 g/mol
Exact Mass747.38
IUPAC Name2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one
SMILESCc1ccc(-c2cnn(CC(C)C)c2)c(-c2ccc3c(c2)C(=O)N(C2CC2CC(C)CCn2ncc(-c4ccc(C)nc4-c4ccn5ccnc5c4)c2F)C3)n1
InChIInChI=1S/C45H46FN9O/c1-27(2)24-53-25-35(22-48-53)36-10-6-29(4)50-42(36)31-8-9-33-26-54(45(56)38(33)19-31)40-20-34(40)18-28(3)12-16-55-44(46)39(23-49-55)37-11-7-30(5)51-43(37)32-13-15-52-17-14-47-41(52)21-32/h6-11,13-15,17,19,21-23,25,27-28,34,40H,12,16,18,20,24,26H2,1-5H3
InChIKeyYUNJEUNYJKKMKO-UHFFFAOYSA-N
XLogP9.06
TPSA99.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.92
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one (CID 137392247) is 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one is Cc1ccc(-c2cnn(CC(C)C)c2)c(-c2ccc3c(c2)C(=O)N(C2CC2CC(C)CCn2ncc(-c4ccc(C)nc4-c4ccn5ccnc5c4)c2F)C3)n1.
What is the InChIKey of 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is YUNJEUNYJKKMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN9O/c1-27(2)24-53-25-35(22-48-53)36-10-6-29(4)50-42(36)31-8-9-33-26-54(45(56)38(33)19-31)40-20-34(40)18-28(3)12-16-55-44(46)39(23-49-55)37-11-7-30(5)51-43(37)32-13-15-52-17-14-47-41(52)21-32/h6-11,13-15,17,19,21-23,25,27-28,34,40H,12,16,18,20,24,26H2,1-5H3.
What are the key properties of 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one?
2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 747.92 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methyl-3-pyridinyl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-6-[6-methyl-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 137392247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).