N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine

C22H22FN5O4 — CID 164526512

IUPACN-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine
SMILESO=[N+]([O-])c1cc(CNc2ncc(-c3cnn(C4CCCCO4)c3)c3c2CCO3)ccc1F
InChIInChI=1S/C22H22FN5O4/c23-18-5-4-14(9-19(18)28(29)30)10-24-22-16-6-8-32-21(16)17(12-25-22)15-11-26-27(13-15)20-3-1-2-7-31-20/h4-5,9,11-13,20H,1-3,6-8,10H2,(H,24,25)
InChIKeyVQNSFMRSCBIUJG-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.24
Rot. Bonds6

About N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine

N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine (PubChem CID 164526512) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine
PubChem CID164526512
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine
SMILESO=[N+]([O-])c1cc(CNc2ncc(-c3cnn(C4CCCCO4)c3)c3c2CCO3)ccc1F
InChIInChI=1S/C22H22FN5O4/c23-18-5-4-14(9-19(18)28(29)30)10-24-22-16-6-8-32-21(16)17(12-25-22)15-11-26-27(13-15)20-3-1-2-7-31-20/h4-5,9,11-13,20H,1-3,6-8,10H2,(H,24,25)
InChIKeyVQNSFMRSCBIUJG-UHFFFAOYSA-N
XLogP4.24
TPSA104.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-[3-[[[7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]phenyl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 164526479
4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole
CID 140928225
4-(2,4-dichlorophenyl)-1-(oxan-2-yl)pyrazole
CID 122561537
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-c]pyrimidine-2-carbonitrile
CID 155788076
5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid
CID 171055977
4-[2,3-difluoro-4-(4-methylidenecyclohexyl)phenyl]-1-(oxan-2-yl)pyrazole
CID 176914517
2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]benzaldehyde
CID 176914480
2-N-[[1-(oxan-2-yl)pyrazol-4-yl]methyl]pyridine-2,3-diamine
CID 169084053
3-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126505510
methyl 3-[[(7-pyridin-4-yl-2,3-dihydrofuro[3,2-c]pyridin-4-yl)amino]methyl]benzoate
CID 164526399
5-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156699124
5-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126503350

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine?
The IUPAC name of N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine (CID 164526512) is N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine?
The canonical SMILES for N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine is O=[N+]([O-])c1cc(CNc2ncc(-c3cnn(C4CCCCO4)c3)c3c2CCO3)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine?
The InChIKey is VQNSFMRSCBIUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c23-18-5-4-14(9-19(18)28(29)30)10-24-22-16-6-8-32-21(16)17(12-25-22)15-11-26-27(13-15)20-3-1-2-7-31-20/h4-5,9,11-13,20H,1-3,6-8,10H2,(H,24,25).
What are the key properties of N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine?
N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine has a molecular weight of 439.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-nitrophenyl)methyl]-7-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-amine is sourced from PubChem (CID 164526512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).