N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide

C29H29F7N6O — CID 123358378

IUPACN-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide
SMILES[H]/N=C(\N)c1cc(C(C)C(/N=C/C)=C(\Cc2cc(F)cc(F)c2)NC(=O)C/N=C(C(=C\C)/C(=N/[H])C(F)F)\C(F)F)ccc1F
InChIInChI=1S/C29H29F7N6O/c1-4-19(24(37)27(33)34)26(28(35)36)41-13-23(43)42-22(10-15-8-17(30)12-18(31)9-15)25(40-5-2)14(3)16-6-7-21(32)20(11-16)29(38)39/h4-9,11-12,14,27-28,37H,10,13H2,1-3H3,(H3,38,39)(H,42,43)/b19-4-,25-22-,37-24-,40-5+,41-26-
InChIKeyIVWMVGPIDGXIPU-LOFBFABHSA-N
MW610.58 g/mol
LogP6.09
Rot. Bonds13

About N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide

N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide (PubChem CID 123358378) has the molecular formula C29H29F7N6O and a molecular weight of 610.58 g/mol. Its IUPAC name is N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide.

Molecular Properties

Compound NameN-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide
PubChem CID123358378
Molecular FormulaC29H29F7N6O
Molecular Weight610.58 g/mol
Exact Mass610.23
IUPAC NameN-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide
SMILES[H]/N=C(\N)c1cc(C(C)C(/N=C/C)=C(\Cc2cc(F)cc(F)c2)NC(=O)C/N=C(C(=C\C)/C(=N/[H])C(F)F)\C(F)F)ccc1F
InChIInChI=1S/C29H29F7N6O/c1-4-19(24(37)27(33)34)26(28(35)36)41-13-23(43)42-22(10-15-8-17(30)12-18(31)9-15)25(40-5-2)14(3)16-6-7-21(32)20(11-16)29(38)39/h4-9,11-12,14,27-28,37H,10,13H2,1-3H3,(H3,38,39)(H,42,43)/b19-4-,25-22-,37-24-,40-5+,41-26-
InChIKeyIVWMVGPIDGXIPU-LOFBFABHSA-N
XLogP6.09
TPSA127.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide?
The IUPAC name of N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide (CID 123358378) is N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide.
What is the SMILES notation for N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide?
The canonical SMILES for N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide is [H]/N=C(\N)c1cc(C(C)C(/N=C/C)=C(\Cc2cc(F)cc(F)c2)NC(=O)C/N=C(C(=C\C)/C(=N/[H])C(F)F)\C(F)F)ccc1F.
What is the InChIKey of N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide?
The InChIKey is IVWMVGPIDGXIPU-LOFBFABHSA-N. The full InChI is InChI=1S/C29H29F7N6O/c1-4-19(24(37)27(33)34)26(28(35)36)41-13-23(43)42-22(10-15-8-17(30)12-18(31)9-15)25(40-5-2)14(3)16-6-7-21(32)20(11-16)29(38)39/h4-9,11-12,14,27-28,37H,10,13H2,1-3H3,(H3,38,39)(H,42,43)/b19-4-,25-22-,37-24-,40-5+,41-26-.
What are the key properties of N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide?
N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide has a molecular weight of 610.58 g/mol, XLogP of 6.09, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(ethylideneamino)pent-2-en-2-yl]-2-[[(Z)-3-(2,2-difluoroethanimidoyl)-1,1-difluoropent-3-en-2-ylidene]amino]acetamide is sourced from PubChem (CID 123358378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).