1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one

C42H49Cl2FN6O4 — CID 170696396

IUPAC1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(NCc2ccc(-c3cccc(-c4ccnc(-c5cc(F)c(CNC6CCN(C(=O)CC)CC6)c(OC)c5)c4Cl)c3Cl)nc2OC)CC1
InChIInChI=1S/C42H49Cl2FN6O4/c1-5-37(52)50-18-13-28(14-19-50)47-24-26-10-11-35(49-42(26)55-4)32-9-7-8-30(39(32)43)31-12-17-46-41(40(31)44)27-22-34(45)33(36(23-27)54-3)25-48-29-15-20-51(21-16-29)38(53)6-2/h7-12,17,22-23,28-29,47-48H,5-6,13-16,18-21,24-25H2,1-4H3
InChIKeyCSPBFIDQPVHRED-UHFFFAOYSA-N
MW791.80 g/mol
LogP7.92
Rot. Bonds13

About 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one

1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one (PubChem CID 170696396) has the molecular formula C42H49Cl2FN6O4 and a molecular weight of 791.80 g/mol. Its IUPAC name is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one
PubChem CID170696396
Molecular FormulaC42H49Cl2FN6O4
Molecular Weight791.80 g/mol
Exact Mass790.32
IUPAC Name1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(NCc2ccc(-c3cccc(-c4ccnc(-c5cc(F)c(CNC6CCN(C(=O)CC)CC6)c(OC)c5)c4Cl)c3Cl)nc2OC)CC1
InChIInChI=1S/C42H49Cl2FN6O4/c1-5-37(52)50-18-13-28(14-19-50)47-24-26-10-11-35(49-42(26)55-4)32-9-7-8-30(39(32)43)31-12-17-46-41(40(31)44)27-22-34(45)33(36(23-27)54-3)25-48-29-15-20-51(21-16-29)38(53)6-2/h7-12,17,22-23,28-29,47-48H,5-6,13-16,18-21,24-25H2,1-4H3
InChIKeyCSPBFIDQPVHRED-UHFFFAOYSA-N
XLogP7.92
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.80
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one (CID 170696396) is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(NCc2ccc(-c3cccc(-c4ccnc(-c5cc(F)c(CNC6CCN(C(=O)CC)CC6)c(OC)c5)c4Cl)c3Cl)nc2OC)CC1.
What is the InChIKey of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one?
The InChIKey is CSPBFIDQPVHRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49Cl2FN6O4/c1-5-37(52)50-18-13-28(14-19-50)47-24-26-10-11-35(49-42(26)55-4)32-9-7-8-30(39(32)43)31-12-17-46-41(40(31)44)27-22-34(45)33(36(23-27)54-3)25-48-29-15-20-51(21-16-29)38(53)6-2/h7-12,17,22-23,28-29,47-48H,5-6,13-16,18-21,24-25H2,1-4H3.
What are the key properties of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one?
1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one has a molecular weight of 791.80 g/mol, XLogP of 7.92, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[(1-propanoylpiperidin-4-yl)amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 170696396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).