2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C23H30N6O2S — CID 118297943

IUPAC2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(S(=O)(=O)N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1
InChIInChI=1S/C23H30N6O2S/c1-27-15-20(14-25-27)32(30,31)29-16-23(17-29,9-10-24)28-11-7-19(8-12-28)26-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,19,21-22,26H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1
InChIKeyFTXZQOUPDXBLHA-FOIFJWKZSA-N
MW454.60 g/mol
LogP1.69
Rot. Bonds7

About 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297943) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297943
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(S(=O)(=O)N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1
InChIInChI=1S/C23H30N6O2S/c1-27-15-20(14-25-27)32(30,31)29-16-23(17-29,9-10-24)28-11-7-19(8-12-28)26-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,19,21-22,26H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1
InChIKeyFTXZQOUPDXBLHA-FOIFJWKZSA-N
XLogP1.69
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297943) is 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is Cn1cc(S(=O)(=O)N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1.
What is the InChIKey of 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is FTXZQOUPDXBLHA-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-27-15-20(14-25-27)32(30,31)29-16-23(17-29,9-10-24)28-11-7-19(8-12-28)26-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,19,21-22,26H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1.
What are the key properties of 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 454.60 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrazol-4-yl)sulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).