N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C34H46F2N6O5 — CID 155035720

IUPACN-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)C(NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C34H46F2N6O5/c1-4-28(43)39-27(32(45)42-18-16-41(2)17-19-42)20-23-10-12-24(13-11-23)21-38-31(44)30(25-8-6-5-7-9-25)40-33(46)34(35,36)26-14-15-29(47-3)37-22-26/h10-15,22,25,27,30H,4-9,16-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,46)/t27-,30?/m1/s1
InChIKeyDOYCKVYPEPCNRM-NHQUYOMTSA-N
MW656.78 g/mol
LogP2.77
Rot. Bonds13

About N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 155035720) has the molecular formula C34H46F2N6O5 and a molecular weight of 656.78 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
PubChem CID155035720
Molecular FormulaC34H46F2N6O5
Molecular Weight656.78 g/mol
Exact Mass656.35
IUPAC NameN-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)C(NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C34H46F2N6O5/c1-4-28(43)39-27(32(45)42-18-16-41(2)17-19-42)20-23-10-12-24(13-11-23)21-38-31(44)30(25-8-6-5-7-9-25)40-33(46)34(35,36)26-14-15-29(47-3)37-22-26/h10-15,22,25,27,30H,4-9,16-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,46)/t27-,30?/m1/s1
InChIKeyDOYCKVYPEPCNRM-NHQUYOMTSA-N
XLogP2.77
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 155035720) is N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)N[C@H](Cc1ccc(CNC(=O)C(NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is DOYCKVYPEPCNRM-NHQUYOMTSA-N. The full InChI is InChI=1S/C34H46F2N6O5/c1-4-28(43)39-27(32(45)42-18-16-41(2)17-19-42)20-23-10-12-24(13-11-23)21-38-31(44)30(25-8-6-5-7-9-25)40-33(46)34(35,36)26-14-15-29(47-3)37-22-26/h10-15,22,25,27,30H,4-9,16-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,46)/t27-,30?/m1/s1.
What are the key properties of N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 656.78 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]methyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 155035720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).