1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

C38H39Cl2F2N7O3 — CID 170696941

IUPAC1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CN6CCC(F)(F)C6)cn5c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C38H39Cl2F2N7O3/c1-23(50)48-14-10-26(11-15-48)44-18-24-7-8-31(46-37(24)52-3)30-6-4-5-28(33(30)39)29-9-13-43-35(34(29)40)25-17-32(51-2)36-45-27(21-49(36)19-25)20-47-16-12-38(41,42)22-47/h4-9,13,17,19,21,26,44H,10-12,14-16,18,20,22H2,1-3H3
InChIKeyYCNAEYILCPSJSD-UHFFFAOYSA-N
MW750.68 g/mol
LogP7.39
Rot. Bonds10

About 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170696941) has the molecular formula C38H39Cl2F2N7O3 and a molecular weight of 750.68 g/mol. Its IUPAC name is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
PubChem CID170696941
Molecular FormulaC38H39Cl2F2N7O3
Molecular Weight750.68 g/mol
Exact Mass749.25
IUPAC Name1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CN6CCC(F)(F)C6)cn5c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C38H39Cl2F2N7O3/c1-23(50)48-14-10-26(11-15-48)44-18-24-7-8-31(46-37(24)52-3)30-6-4-5-28(33(30)39)29-9-13-43-35(34(29)40)25-17-32(51-2)36-45-27(21-49(36)19-25)20-47-16-12-38(41,42)22-47/h4-9,13,17,19,21,26,44H,10-12,14-16,18,20,22H2,1-3H3
InChIKeyYCNAEYILCPSJSD-UHFFFAOYSA-N
XLogP7.39
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.68
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 170696941) is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CN6CCC(F)(F)C6)cn5c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is YCNAEYILCPSJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2F2N7O3/c1-23(50)48-14-10-26(11-15-48)44-18-24-7-8-31(46-37(24)52-3)30-6-4-5-28(33(30)39)29-9-13-43-35(34(29)40)25-17-32(51-2)36-45-27(21-49(36)19-25)20-47-16-12-38(41,42)22-47/h4-9,13,17,19,21,26,44H,10-12,14-16,18,20,22H2,1-3H3.
What are the key properties of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 750.68 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170696941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).