4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile

C25H24FN7O — CID 163790002

IUPAC4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3cn(CC(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C25H24FN7O/c1-31-23-7-6-16(9-19(23)12-29-31)21-14-33(15-24(34)32-8-2-3-20(28)13-32)30-25(21)17-4-5-18(11-27)22(26)10-17/h4-7,9-10,12,14,20H,2-3,8,13,15,28H2,1H3/t20-/m1/s1
InChIKeyVWOWQFBBWDEFEO-HXUWFJFHSA-N
MW457.51 g/mol
LogP3.06
Rot. Bonds4

About 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 163790002) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID163790002
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3cn(CC(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C25H24FN7O/c1-31-23-7-6-16(9-19(23)12-29-31)21-14-33(15-24(34)32-8-2-3-20(28)13-32)30-25(21)17-4-5-18(11-27)22(26)10-17/h4-7,9-10,12,14,20H,2-3,8,13,15,28H2,1H3/t20-/m1/s1
InChIKeyVWOWQFBBWDEFEO-HXUWFJFHSA-N
XLogP3.06
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 163790002) is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile is Cn1ncc2cc(-c3cn(CC(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is VWOWQFBBWDEFEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-31-23-7-6-16(9-19(23)12-29-31)21-14-33(15-24(34)32-8-2-3-20(28)13-32)30-25(21)17-4-5-18(11-27)22(26)10-17/h4-7,9-10,12,14,20H,2-3,8,13,15,28H2,1H3/t20-/m1/s1.
What are the key properties of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 457.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163790002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).