N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide

C16H17F3N6O4 — CID 155983777

IUPACN-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
SMILESO=C(NCC1(O)COCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1)c1cnccn1
InChIInChI=1S/C16H17F3N6O4/c17-16(18,19)12-5-10(23-24-12)14(27)25-3-4-29-9-15(28,8-25)7-22-13(26)11-6-20-1-2-21-11/h1-2,5-6,28H,3-4,7-9H2,(H,22,26)(H,23,24)
InChIKeyUBFIYSVEYLBJIH-UHFFFAOYSA-N
MW414.34 g/mol
LogP-0.15
Rot. Bonds4

About N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide

N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide (PubChem CID 155983777) has the molecular formula C16H17F3N6O4 and a molecular weight of 414.34 g/mol. Its IUPAC name is N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
PubChem CID155983777
Molecular FormulaC16H17F3N6O4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC NameN-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
SMILESO=C(NCC1(O)COCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1)c1cnccn1
InChIInChI=1S/C16H17F3N6O4/c17-16(18,19)12-5-10(23-24-12)14(27)25-3-4-29-9-15(28,8-25)7-22-13(26)11-6-20-1-2-21-11/h1-2,5-6,28H,3-4,7-9H2,(H,22,26)(H,23,24)
InChIKeyUBFIYSVEYLBJIH-UHFFFAOYSA-N
XLogP-0.15
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(6R)-6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]-2-methoxyacetamide
CID 124939684
N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 124952698
N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide
CID 110118785
N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 124976970
N-[[(6R)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 124954161
N-[[4-(2H-benzotriazole-5-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110123012
N-[[6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1,3-thiazole-4-carboxamide
CID 110118833
N-[[(6S)-6-hydroxy-4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 125004694
N-[(4-hydroxyoxan-4-yl)methyl]pyrazine-2-carboxamide
CID 79039942
N-[[4-(2-amino-6-methylpyrimidine-4-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110122167
N-(2-morpholin-4-yl-2-oxoethyl)pyrazine-2-carboxamide
CID 110741937
N-[[(6S)-6-hydroxy-4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 125018899

Frequently Asked Questions

What is the IUPAC name of N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide (CID 155983777) is N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide is O=C(NCC1(O)COCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1)c1cnccn1.
What is the InChIKey of N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is UBFIYSVEYLBJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O4/c17-16(18,19)12-5-10(23-24-12)14(27)25-3-4-29-9-15(28,8-25)7-22-13(26)11-6-20-1-2-21-11/h1-2,5-6,28H,3-4,7-9H2,(H,22,26)(H,23,24).
What are the key properties of N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?
N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 414.34 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-hydroxy-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 155983777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).