N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C30H31F6N7O2 — CID 123368993

IUPACN-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCCCNCc1cn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(N(N)O)c2)nc1C(F)(F)F
InChIInChI=1S/C30H31F6N7O2/c1-2-3-8-38-15-20-16-42(41-29(20)30(34,35)36)17-27(44)40-25(12-18-10-21(31)14-22(32)11-18)28-23(5-4-9-39-28)19-6-7-24(33)26(13-19)43(37)45/h4-7,9-11,13-14,16,25,38,45H,2-3,8,12,15,17,37H2,1H3,(H,40,44)
InChIKeyDKAYHRNJEFZAAR-UHFFFAOYSA-N
MW635.61 g/mol
LogP5.44
Rot. Bonds13

About N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 123368993) has the molecular formula C30H31F6N7O2 and a molecular weight of 635.61 g/mol. Its IUPAC name is N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID123368993
Molecular FormulaC30H31F6N7O2
Molecular Weight635.61 g/mol
Exact Mass635.24
IUPAC NameN-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCCCNCc1cn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(N(N)O)c2)nc1C(F)(F)F
InChIInChI=1S/C30H31F6N7O2/c1-2-3-8-38-15-20-16-42(41-29(20)30(34,35)36)17-27(44)40-25(12-18-10-21(31)14-22(32)11-18)28-23(5-4-9-39-28)19-6-7-24(33)26(13-19)43(37)45/h4-7,9-11,13-14,16,25,38,45H,2-3,8,12,15,17,37H2,1H3,(H,40,44)
InChIKeyDKAYHRNJEFZAAR-UHFFFAOYSA-N
XLogP5.44
TPSA121.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.61
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 123368993) is N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CCCCNCc1cn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(N(N)O)c2)nc1C(F)(F)F.
What is the InChIKey of N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is DKAYHRNJEFZAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N7O2/c1-2-3-8-38-15-20-16-42(41-29(20)30(34,35)36)17-27(44)40-25(12-18-10-21(31)14-22(32)11-18)28-23(5-4-9-39-28)19-6-7-24(33)26(13-19)43(37)45/h4-7,9-11,13-14,16,25,38,45H,2-3,8,12,15,17,37H2,1H3,(H,40,44).
What are the key properties of N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 635.61 g/mol, XLogP of 5.44, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-[amino(hydroxy)amino]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(butylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 123368993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).