N-[(2R,3S)-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]butan-2-yl]propanamide

C40H46F3N7O4 — CID 154618282

IUPACN-[(2R,3S)-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]butan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1
InChIInChI=1S/C40H46F3N7O4/c1-3-34(51)47-35(38(53)50-20-18-49(19-21-50)25-31-14-7-8-17-45-31)26(2)29-15-16-33(32(41)23-29)46-37(52)36(28-11-5-4-6-12-28)48-39(54)40(42,43)30-13-9-10-27(22-30)24-44/h7-10,13-17,22-23,26,28,35-36H,3-6,11-12,18-21,25H2,1-2H3,(H,46,52)(H,47,51)(H,48,54)/t26-,35+,36-/m0/s1
InChIKeyGUYWIMSORRGGCD-NISMNXOLSA-N
MW745.85 g/mol
LogP5.23
Rot. Bonds13

About N-[(2R,3S)-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]butan-2-yl]propanamide

N-[(2R,3S)-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]butan-2-yl]propanamide (PubChem CID 154618282) has the molecular formula C40H46F3N7O4 and a molecular weight of 745.85 g/mol. Its IUPAC name is N-[(2R,3S)-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]butan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-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]butan-2-yl]propanamide
PubChem CID154618282
Molecular FormulaC40H46F3N7O4
Molecular Weight745.85 g/mol
Exact Mass745.36
IUPAC NameN-[(2R,3S)-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]butan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1
InChIInChI=1S/C40H46F3N7O4/c1-3-34(51)47-35(38(53)50-20-18-49(19-21-50)25-31-14-7-8-17-45-31)26(2)29-15-16-33(32(41)23-29)46-37(52)36(28-11-5-4-6-12-28)48-39(54)40(42,43)30-13-9-10-27(22-30)24-44/h7-10,13-17,22-23,26,28,35-36H,3-6,11-12,18-21,25H2,1-2H3,(H,46,52)(H,47,51)(H,48,54)/t26-,35+,36-/m0/s1
InChIKeyGUYWIMSORRGGCD-NISMNXOLSA-N
XLogP5.23
TPSA147.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.85
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R,3S)-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]butan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-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]butan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-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]butan-2-yl]propanamide (CID 154618282) is N-[(2R,3S)-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]butan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-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]butan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-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]butan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-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]butan-2-yl]propanamide?
The InChIKey is GUYWIMSORRGGCD-NISMNXOLSA-N. The full InChI is InChI=1S/C40H46F3N7O4/c1-3-34(51)47-35(38(53)50-20-18-49(19-21-50)25-31-14-7-8-17-45-31)26(2)29-15-16-33(32(41)23-29)46-37(52)36(28-11-5-4-6-12-28)48-39(54)40(42,43)30-13-9-10-27(22-30)24-44/h7-10,13-17,22-23,26,28,35-36H,3-6,11-12,18-21,25H2,1-2H3,(H,46,52)(H,47,51)(H,48,54)/t26-,35+,36-/m0/s1.
What are the key properties of N-[(2R,3S)-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]butan-2-yl]propanamide?
N-[(2R,3S)-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]butan-2-yl]propanamide has a molecular weight of 745.85 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-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]butan-2-yl]propanamide is sourced from PubChem (CID 154618282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).