5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile

C23H25ClN6O3S — CID 67469904

IUPAC5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Cl)cnc1N1CCC(N2CCC(Nc3ccc(S(=O)(=O)C4CC4)nc3)C2=O)CC1
InChIInChI=1S/C23H25ClN6O3S/c24-16-11-15(12-25)22(27-13-16)29-8-5-18(6-9-29)30-10-7-20(23(30)31)28-17-1-4-21(26-14-17)34(32,33)19-2-3-19/h1,4,11,13-14,18-20,28H,2-3,5-10H2
InChIKeyZECFYVIMCOJRPT-UHFFFAOYSA-N
MW501.01 g/mol
LogP2.62
Rot. Bonds6

About 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile

5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 67469904) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID67469904
Molecular FormulaC23H25ClN6O3S
Molecular Weight501.01 g/mol
Exact Mass500.14
IUPAC Name5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Cl)cnc1N1CCC(N2CCC(Nc3ccc(S(=O)(=O)C4CC4)nc3)C2=O)CC1
InChIInChI=1S/C23H25ClN6O3S/c24-16-11-15(12-25)22(27-13-16)29-8-5-18(6-9-29)30-10-7-20(23(30)31)28-17-1-4-21(26-14-17)34(32,33)19-2-3-19/h1,4,11,13-14,18-20,28H,2-3,5-10H2
InChIKeyZECFYVIMCOJRPT-UHFFFAOYSA-N
XLogP2.62
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile (CID 67469904) is 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(Cl)cnc1N1CCC(N2CCC(Nc3ccc(S(=O)(=O)C4CC4)nc3)C2=O)CC1.
What is the InChIKey of 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZECFYVIMCOJRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c24-16-11-15(12-25)22(27-13-16)29-8-5-18(6-9-29)30-10-7-20(23(30)31)28-17-1-4-21(26-14-17)34(32,33)19-2-3-19/h1,4,11,13-14,18-20,28H,2-3,5-10H2.
What are the key properties of 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 501.01 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[3-[(6-cyclopropylsulfonyl-3-pyridinyl)amino]-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 67469904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).