N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide

C39H44F3N7O4 — CID 155035378

IUPACN-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C39H44F3N7O4/c1-2-34(50)45-33(37(52)49-19-17-48(18-20-49)25-30-13-6-7-16-44-30)23-26-14-15-32(31(40)22-26)46-36(51)35(28-10-4-3-5-11-28)47-38(53)39(41,42)29-12-8-9-27(21-29)24-43/h6-9,12-16,21-22,28,33,35H,2-5,10-11,17-20,23,25H2,1H3,(H,45,50)(H,46,51)(H,47,53)/t33-,35+/m1/s1
InChIKeyNHDQOFDZIIJMBR-OQBISYOISA-N
MW731.82 g/mol
LogP4.67
Rot. Bonds13

About N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide

N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide (PubChem CID 155035378) has the molecular formula C39H44F3N7O4 and a molecular weight of 731.82 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide
PubChem CID155035378
Molecular FormulaC39H44F3N7O4
Molecular Weight731.82 g/mol
Exact Mass731.34
IUPAC NameN-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C39H44F3N7O4/c1-2-34(50)45-33(37(52)49-19-17-48(18-20-49)25-30-13-6-7-16-44-30)23-26-14-15-32(31(40)22-26)46-36(51)35(28-10-4-3-5-11-28)47-38(53)39(41,42)29-12-8-9-27(21-29)24-43/h6-9,12-16,21-22,28,33,35H,2-5,10-11,17-20,23,25H2,1H3,(H,45,50)(H,46,51)(H,47,53)/t33-,35+/m1/s1
InChIKeyNHDQOFDZIIJMBR-OQBISYOISA-N
XLogP4.67
TPSA147.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.82
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide?
The IUPAC name of N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide (CID 155035378) is N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide?
The canonical SMILES for N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide?
The InChIKey is NHDQOFDZIIJMBR-OQBISYOISA-N. The full InChI is InChI=1S/C39H44F3N7O4/c1-2-34(50)45-33(37(52)49-19-17-48(18-20-49)25-30-13-6-7-16-44-30)23-26-14-15-32(31(40)22-26)46-36(51)35(28-10-4-3-5-11-28)47-38(53)39(41,42)29-12-8-9-27(21-29)24-43/h6-9,12-16,21-22,28,33,35H,2-5,10-11,17-20,23,25H2,1H3,(H,45,50)(H,46,51)(H,47,53)/t33-,35+/m1/s1.
What are the key properties of N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide?
N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide has a molecular weight of 731.82 g/mol, XLogP of 4.67, 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-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 155035378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).