6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one

C41H44BrF2N9O — CID 175906464

IUPAC6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESCN(Cc1cc2c(cc1Br)C(=O)N(C1CCCNC1)C2)C1CCN(c2cccc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)n2)CC1
InChIInChI=1S/C41H44BrF2N9O/c1-49(24-27-19-26-25-52(30-5-3-14-45-22-30)41(54)31(26)21-34(27)42)29-11-16-50(17-12-29)38-8-2-6-36(47-38)33-23-46-53-18-13-39(48-40(33)53)51-15-4-7-37(51)32-20-28(43)9-10-35(32)44/h2,6,8-10,13,18-21,23,29-30,37,45H,3-5,7,11-12,14-17,22,24-25H2,1H3/t30?,37-/m1/s1
InChIKeyXJXSKWILIUNMGL-ZUTSRIDHSA-N
MW796.77 g/mol
LogP6.98
Rot. Bonds8

About 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one

6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175906464) has the molecular formula C41H44BrF2N9O and a molecular weight of 796.77 g/mol. Its IUPAC name is 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175906464
Molecular FormulaC41H44BrF2N9O
Molecular Weight796.77 g/mol
Exact Mass795.28
IUPAC Name6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESCN(Cc1cc2c(cc1Br)C(=O)N(C1CCCNC1)C2)C1CCN(c2cccc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)n2)CC1
InChIInChI=1S/C41H44BrF2N9O/c1-49(24-27-19-26-25-52(30-5-3-14-45-22-30)41(54)31(26)21-34(27)42)29-11-16-50(17-12-29)38-8-2-6-36(47-38)33-23-46-53-18-13-39(48-40(33)53)51-15-4-7-37(51)32-20-28(43)9-10-35(32)44/h2,6,8-10,13,18-21,23,29-30,37,45H,3-5,7,11-12,14-17,22,24-25H2,1H3/t30?,37-/m1/s1
InChIKeyXJXSKWILIUNMGL-ZUTSRIDHSA-N
XLogP6.98
TPSA85.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.77
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 175906464) is 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one is CN(Cc1cc2c(cc1Br)C(=O)N(C1CCCNC1)C2)C1CCN(c2cccc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)n2)CC1.
What is the InChIKey of 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is XJXSKWILIUNMGL-ZUTSRIDHSA-N. The full InChI is InChI=1S/C41H44BrF2N9O/c1-49(24-27-19-26-25-52(30-5-3-14-45-22-30)41(54)31(26)21-34(27)42)29-11-16-50(17-12-29)38-8-2-6-36(47-38)33-23-46-53-18-13-39(48-40(33)53)51-15-4-7-37(51)32-20-28(43)9-10-35(32)44/h2,6,8-10,13,18-21,23,29-30,37,45H,3-5,7,11-12,14-17,22,24-25H2,1H3/t30?,37-/m1/s1.
What are the key properties of 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?
6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 796.77 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[[[1-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175906464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).