N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide

C22H27N5O4S — CID 134473438

IUPACN-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
SMILESCN(Cc1ccco1)C(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C22H27N5O4S/c1-25(13-17-4-3-11-31-17)22(28)26-14-18(15-26)32(29,30)27-9-6-16(7-10-27)20-12-24-21-19(20)5-2-8-23-21/h2-5,8,11-12,16,18H,6-7,9-10,13-15H2,1H3,(H,23,24)
InChIKeyDZRJODRYFIYXFM-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.60
Rot. Bonds5

About N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide

N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide (PubChem CID 134473438) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
PubChem CID134473438
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
SMILESCN(Cc1ccco1)C(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C22H27N5O4S/c1-25(13-17-4-3-11-31-17)22(28)26-14-18(15-26)32(29,30)27-9-6-16(7-10-27)20-12-24-21-19(20)5-2-8-23-21/h2-5,8,11-12,16,18H,6-7,9-10,13-15H2,1H3,(H,23,24)
InChIKeyDZRJODRYFIYXFM-UHFFFAOYSA-N
XLogP2.60
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide (CID 134473438) is N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide is CN(Cc1ccco1)C(=O)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The InChIKey is DZRJODRYFIYXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-25(13-17-4-3-11-31-17)22(28)26-14-18(15-26)32(29,30)27-9-6-16(7-10-27)20-12-24-21-19(20)5-2-8-23-21/h2-5,8,11-12,16,18H,6-7,9-10,13-15H2,1H3,(H,23,24).
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide is sourced from PubChem (CID 134473438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).