5-[[[1-[6-[5-[(2R)-2-(2,4-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

C41H45F2N9O — CID 175906532

IUPAC5-[[[1-[6-[5-[(2R)-2-(2,4-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(Cc1ccc2c(c1)CN(C1CCCNC1)C2=O)C1CCN(c2cccc(-c3cnn4ccc(N5CCC[C@@H]5c5ccc(F)cc5F)nc34)n2)CC1
InChIInChI=1S/C41H45F2N9O/c1-48(25-27-9-11-32-28(21-27)26-51(41(32)53)31-5-3-16-44-23-31)30-13-18-49(19-14-30)38-8-2-6-36(46-38)34-24-45-52-20-15-39(47-40(34)52)50-17-4-7-37(50)33-12-10-29(42)22-35(33)43/h2,6,8-12,15,20-22,24,30-31,37,44H,3-5,7,13-14,16-19,23,25-26H2,1H3/t31?,37-/m1/s1
InChIKeyYQTGTIOLVBATFD-MWJZGJSQSA-N
MW717.87 g/mol
LogP6.22
Rot. Bonds8

About 5-[[[1-[6-[5-[(2R)-2-(2,4-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

5-[[[1-[6-[5-[(2R)-2-(2,4-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 175906532) has the molecular formula C41H45F2N9O and a molecular weight of 717.87 g/mol. Its IUPAC name is 5-[[[1-[6-[5-[(2R)-2-(2,4-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 Name5-[[[1-[6-[5-[(2R)-2-(2,4-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 CID175906532
Molecular FormulaC41H45F2N9O
Molecular Weight717.87 g/mol
Exact Mass717.37
IUPAC Name5-[[[1-[6-[5-[(2R)-2-(2,4-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(Cc1ccc2c(c1)CN(C1CCCNC1)C2=O)C1CCN(c2cccc(-c3cnn4ccc(N5CCC[C@@H]5c5ccc(F)cc5F)nc34)n2)CC1
InChIInChI=1S/C41H45F2N9O/c1-48(25-27-9-11-32-28(21-27)26-51(41(32)53)31-5-3-16-44-23-31)30-13-18-49(19-14-30)38-8-2-6-36(46-38)34-24-45-52-20-15-39(47-40(34)52)50-17-4-7-37(50)33-12-10-29(42)22-35(33)43/h2,6,8-12,15,20-22,24,30-31,37,44H,3-5,7,13-14,16-19,23,25-26H2,1H3/t31?,37-/m1/s1
InChIKeyYQTGTIOLVBATFD-MWJZGJSQSA-N
XLogP6.22
TPSA85.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[[1-[6-[5-[(2R)-2-(2,4-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 5-[[[1-[6-[5-[(2R)-2-(2,4-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 5-[[[1-[6-[5-[(2R)-2-(2,4-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 175906532) is 5-[[[1-[6-[5-[(2R)-2-(2,4-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 5-[[[1-[6-[5-[(2R)-2-(2,4-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 5-[[[1-[6-[5-[(2R)-2-(2,4-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(Cc1ccc2c(c1)CN(C1CCCNC1)C2=O)C1CCN(c2cccc(-c3cnn4ccc(N5CCC[C@@H]5c5ccc(F)cc5F)nc34)n2)CC1.
What is the InChIKey of 5-[[[1-[6-[5-[(2R)-2-(2,4-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 YQTGTIOLVBATFD-MWJZGJSQSA-N. The full InChI is InChI=1S/C41H45F2N9O/c1-48(25-27-9-11-32-28(21-27)26-51(41(32)53)31-5-3-16-44-23-31)30-13-18-49(19-14-30)38-8-2-6-36(46-38)34-24-45-52-20-15-39(47-40(34)52)50-17-4-7-37(50)33-12-10-29(42)22-35(33)43/h2,6,8-12,15,20-22,24,30-31,37,44H,3-5,7,13-14,16-19,23,25-26H2,1H3/t31?,37-/m1/s1.
What are the key properties of 5-[[[1-[6-[5-[(2R)-2-(2,4-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?
5-[[[1-[6-[5-[(2R)-2-(2,4-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 717.87 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[6-[5-[(2R)-2-(2,4-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 175906532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).