N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide

C22H21FN6O3 — CID 122638624

IUPACN-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
SMILESCCO[C@@H]1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)[C@@H]1F
InChIInChI=1S/C22H21FN6O3/c1-2-31-19-9-16(20(19)23)29-12-15(21(28-29)14-5-3-4-8-24-14)27-22(30)18-7-6-17(32-18)13-10-25-26-11-13/h3-8,10-12,16,19-20H,2,9H2,1H3,(H,25,26)(H,27,30)/t16?,19-,20+/m1/s1
InChIKeyYHWFSJBAVYZSSR-OHAXFNJZSA-N
MW436.45 g/mol
LogP3.87
Rot. Bonds7

About N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide

N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide (PubChem CID 122638624) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
PubChem CID122638624
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC NameN-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
SMILESCCO[C@@H]1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)[C@@H]1F
InChIInChI=1S/C22H21FN6O3/c1-2-31-19-9-16(20(19)23)29-12-15(21(28-29)14-5-3-4-8-24-14)27-22(30)18-7-6-17(32-18)13-10-25-26-11-13/h3-8,10-12,16,19-20H,2,9H2,1H3,(H,25,26)(H,27,30)/t16?,19-,20+/m1/s1
InChIKeyYHWFSJBAVYZSSR-OHAXFNJZSA-N
XLogP3.87
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The IUPAC name of N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide (CID 122638624) is N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide.
What is the SMILES notation for N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The canonical SMILES for N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide is CCO[C@@H]1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)[C@@H]1F.
What is the InChIKey of N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The InChIKey is YHWFSJBAVYZSSR-OHAXFNJZSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-2-31-19-9-16(20(19)23)29-12-15(21(28-29)14-5-3-4-8-24-14)27-22(30)18-7-6-17(32-18)13-10-25-26-11-13/h3-8,10-12,16,19-20H,2,9H2,1H3,(H,25,26)(H,27,30)/t16?,19-,20+/m1/s1.
What are the key properties of N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,3R)-3-ethoxy-2-fluorocyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide is sourced from PubChem (CID 122638624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).