[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone

C23H27FN4O3 — CID 135306022

IUPAC[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone
SMILESCc1cc(C(=O)n2nc(C3CCOCC3)c(F)c2N(C)Cc2ccc(CN)cc2)co1
InChIInChI=1S/C23H27FN4O3/c1-15-11-19(14-31-15)23(29)28-22(20(24)21(26-28)18-7-9-30-10-8-18)27(2)13-17-5-3-16(12-25)4-6-17/h3-6,11,14,18H,7-10,12-13,25H2,1-2H3
InChIKeyYWYKCCPIXQUDNW-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.60
Rot. Bonds6

About [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone

[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone (PubChem CID 135306022) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone
PubChem CID135306022
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone
SMILESCc1cc(C(=O)n2nc(C3CCOCC3)c(F)c2N(C)Cc2ccc(CN)cc2)co1
InChIInChI=1S/C23H27FN4O3/c1-15-11-19(14-31-15)23(29)28-22(20(24)21(26-28)18-7-9-30-10-8-18)27(2)13-17-5-3-16(12-25)4-6-17/h3-6,11,14,18H,7-10,12-13,25H2,1-2H3
InChIKeyYWYKCCPIXQUDNW-UHFFFAOYSA-N
XLogP3.60
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone?
The IUPAC name of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone (CID 135306022) is [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone.
What is the SMILES notation for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone?
The canonical SMILES for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone is Cc1cc(C(=O)n2nc(C3CCOCC3)c(F)c2N(C)Cc2ccc(CN)cc2)co1.
What is the InChIKey of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone?
The InChIKey is YWYKCCPIXQUDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-15-11-19(14-31-15)23(29)28-22(20(24)21(26-28)18-7-9-30-10-8-18)27(2)13-17-5-3-16(12-25)4-6-17/h3-6,11,14,18H,7-10,12-13,25H2,1-2H3.
What are the key properties of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone?
[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone has a molecular weight of 426.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(5-methylfuran-3-yl)methanone is sourced from PubChem (CID 135306022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).