N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide

C29H34F3N9O3 — CID 155729394

IUPACN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(=C(F)\C=C(/CN(C)C1COC1)N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cn1)N1CCN(Cc2cn[nH]c2)CC1
InChIInChI=1S/C29H34F3N9O3/c1-3-26(40-8-6-39(7-9-40)14-20-11-34-35-12-20)25(30)10-23(16-38(2)24-17-43-18-24)41(19-42)15-22-5-4-21(13-33-22)28-36-37-29(44-28)27(31)32/h3-5,10-13,19,24,27H,1,6-9,14-18H2,2H3,(H,34,35)/b23-10+,26-25-
InChIKeyVXAUAWJQQJWYMJ-RUBDSDRCSA-N
MW613.65 g/mol
LogP3.15
Rot. Bonds14

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide (PubChem CID 155729394) has the molecular formula C29H34F3N9O3 and a molecular weight of 613.65 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide
PubChem CID155729394
Molecular FormulaC29H34F3N9O3
Molecular Weight613.65 g/mol
Exact Mass613.27
IUPAC NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(=C(F)\C=C(/CN(C)C1COC1)N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cn1)N1CCN(Cc2cn[nH]c2)CC1
InChIInChI=1S/C29H34F3N9O3/c1-3-26(40-8-6-39(7-9-40)14-20-11-34-35-12-20)25(30)10-23(16-38(2)24-17-43-18-24)41(19-42)15-22-5-4-21(13-33-22)28-36-37-29(44-28)27(31)32/h3-5,10-13,19,24,27H,1,6-9,14-18H2,2H3,(H,34,35)/b23-10+,26-25-
InChIKeyVXAUAWJQQJWYMJ-RUBDSDRCSA-N
XLogP3.15
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.65
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide?
The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide (CID 155729394) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide is C=C/C(=C(F)\C=C(/CN(C)C1COC1)N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cn1)N1CCN(Cc2cn[nH]c2)CC1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide?
The InChIKey is VXAUAWJQQJWYMJ-RUBDSDRCSA-N. The full InChI is InChI=1S/C29H34F3N9O3/c1-3-26(40-8-6-39(7-9-40)14-20-11-34-35-12-20)25(30)10-23(16-38(2)24-17-43-18-24)41(19-42)15-22-5-4-21(13-33-22)28-36-37-29(44-28)27(31)32/h3-5,10-13,19,24,27H,1,6-9,14-18H2,2H3,(H,34,35)/b23-10+,26-25-.
What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide?
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide has a molecular weight of 613.65 g/mol, XLogP of 3.15, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[(2E,4Z)-4-fluoro-1-[methyl(oxetan-3-yl)amino]-5-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]hepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 155729394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).