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

C21H25N5O4S — CID 146373093

IUPACN-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
SMILESO=C(NCc1ccco1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C21H25N5O4S/c27-21(24-11-16-3-2-10-30-16)25-13-17(14-25)31(28,29)26-8-5-15(6-9-26)19-12-23-20-18(19)4-1-7-22-20/h1-4,7,10,12,15,17H,5-6,8-9,11,13-14H2,(H,22,23)(H,24,27)
InChIKeyUIEJNEMYHCPZJN-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.26
Rot. Bonds5

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

N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide (PubChem CID 146373093) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
PubChem CID146373093
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
SMILESO=C(NCc1ccco1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C21H25N5O4S/c27-21(24-11-16-3-2-10-30-16)25-13-17(14-25)31(28,29)26-8-5-15(6-9-26)19-12-23-20-18(19)4-1-7-22-20/h1-4,7,10,12,15,17H,5-6,8-9,11,13-14H2,(H,22,23)(H,24,27)
InChIKeyUIEJNEMYHCPZJN-UHFFFAOYSA-N
XLogP2.26
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide (CID 146373093) is N-(furan-2-ylmethyl)-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)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide is O=C(NCc1ccco1)N1CC(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
The InChIKey is UIEJNEMYHCPZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-21(24-11-16-3-2-10-30-16)25-13-17(14-25)31(28,29)26-8-5-15(6-9-26)19-12-23-20-18(19)4-1-7-22-20/h1-4,7,10,12,15,17H,5-6,8-9,11,13-14H2,(H,22,23)(H,24,27).
What are the key properties of N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide?
N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide is sourced from PubChem (CID 146373093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).