N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C33H41F5N6O5 — CID 154618091

IUPACN-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H41F5N6O5/c1-4-26(45)40-25(30(47)44-15-13-43(2)14-16-44)18-20-5-7-24(23(34)17-20)41-29(46)28(21-9-11-32(35,36)12-10-21)42-31(48)33(37,38)22-6-8-27(49-3)39-19-22/h5-8,17,19,21,25,28H,4,9-16,18H2,1-3H3,(H,40,45)(H,41,46)(H,42,48)/t25-,28+/m1/s1
InChIKeyTXXTUXJFILWWCE-NAKRPHOHSA-N
MW696.72 g/mol
LogP3.48
Rot. Bonds12

About N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 154618091) has the molecular formula C33H41F5N6O5 and a molecular weight of 696.72 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
PubChem CID154618091
Molecular FormulaC33H41F5N6O5
Molecular Weight696.72 g/mol
Exact Mass696.31
IUPAC NameN-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H41F5N6O5/c1-4-26(45)40-25(30(47)44-15-13-43(2)14-16-44)18-20-5-7-24(23(34)17-20)41-29(46)28(21-9-11-32(35,36)12-10-21)42-31(48)33(37,38)22-6-8-27(49-3)39-19-22/h5-8,17,19,21,25,28H,4,9-16,18H2,1-3H3,(H,40,45)(H,41,46)(H,42,48)/t25-,28+/m1/s1
InChIKeyTXXTUXJFILWWCE-NAKRPHOHSA-N
XLogP3.48
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.72
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-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-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 154618091) is N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is TXXTUXJFILWWCE-NAKRPHOHSA-N. The full InChI is InChI=1S/C33H41F5N6O5/c1-4-26(45)40-25(30(47)44-15-13-43(2)14-16-44)18-20-5-7-24(23(34)17-20)41-29(46)28(21-9-11-32(35,36)12-10-21)42-31(48)33(37,38)22-6-8-27(49-3)39-19-22/h5-8,17,19,21,25,28H,4,9-16,18H2,1-3H3,(H,40,45)(H,41,46)(H,42,48)/t25-,28+/m1/s1.
What are the key properties of N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 696.72 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 154618091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).