N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide

C16H19F6N5O3 — CID 155128781

IUPACN-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)c1cccnc1)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N5O3/c17-15(18,19)13(16(20,21)22)30-8-11(28)10(4-2-6-26-14(23)24)27-12(29)9-3-1-5-25-7-9/h1,3,5,7,10,13H,2,4,6,8H2,(H,27,29)(H4,23,24,26)/t10-/m0/s1
InChIKeyJLYXIZGWAJCBFC-JTQLQIEISA-N
MW443.35 g/mol
LogP1.31
Rot. Bonds10

About N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide

N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide (PubChem CID 155128781) has the molecular formula C16H19F6N5O3 and a molecular weight of 443.35 g/mol. Its IUPAC name is N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
PubChem CID155128781
Molecular FormulaC16H19F6N5O3
Molecular Weight443.35 g/mol
Exact Mass443.14
IUPAC NameN-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)c1cccnc1)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N5O3/c17-15(18,19)13(16(20,21)22)30-8-11(28)10(4-2-6-26-14(23)24)27-12(29)9-3-1-5-25-7-9/h1,3,5,7,10,13H,2,4,6,8H2,(H,27,29)(H4,23,24,26)/t10-/m0/s1
InChIKeyJLYXIZGWAJCBFC-JTQLQIEISA-N
XLogP1.31
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
CID 155128782
tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 155140365
2-acetamido-N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]acetamide
CID 155698909
(4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid
CID 11656917
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 142307575
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide (CID 155128781) is N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide is NC(N)=NCCC[C@H](NC(=O)c1cccnc1)C(=O)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide?
The InChIKey is JLYXIZGWAJCBFC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F6N5O3/c17-15(18,19)13(16(20,21)22)30-8-11(28)10(4-2-6-26-14(23)24)27-12(29)9-3-1-5-25-7-9/h1,3,5,7,10,13H,2,4,6,8H2,(H,27,29)(H4,23,24,26)/t10-/m0/s1.
What are the key properties of N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide?
N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide has a molecular weight of 443.35 g/mol, XLogP of 1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155128781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).