4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C23H31N5O2 — CID 70239944

IUPAC4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)NCc3ccc(C)o3)cnc21
InChIInChI=1S/C23H31N5O2/c1-4-28-22-19(14-26-28)21(27-16(3)17-8-6-5-7-9-17)20(13-24-22)23(29)25-12-18-11-10-15(2)30-18/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,24,27)(H,25,29)/t16-/m1/s1
InChIKeyHRDNZSACIYBMNE-MRXNPFEDSA-N
MW409.53 g/mol
LogP4.66
Rot. Bonds7

About 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 70239944) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID70239944
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)NCc3ccc(C)o3)cnc21
InChIInChI=1S/C23H31N5O2/c1-4-28-22-19(14-26-28)21(27-16(3)17-8-6-5-7-9-17)20(13-24-22)23(29)25-12-18-11-10-15(2)30-18/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,24,27)(H,25,29)/t16-/m1/s1
InChIKeyHRDNZSACIYBMNE-MRXNPFEDSA-N
XLogP4.66
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 70239944) is 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)NCc3ccc(C)o3)cnc21.
What is the InChIKey of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HRDNZSACIYBMNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-4-28-22-19(14-26-28)21(27-16(3)17-8-6-5-7-9-17)20(13-24-22)23(29)25-12-18-11-10-15(2)30-18/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,24,27)(H,25,29)/t16-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 70239944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).