N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C23H25N5O2S2 — CID 59659122

IUPACN-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC[C@@H]1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C23H25N5O2S2/c1-16-9-13-28(15-20(16)27(2)19-8-12-26-23-18(19)7-11-25-23)32(29,30)22-6-5-21(31-22)17-4-3-10-24-14-17/h3-8,10-12,14,16,20H,9,13,15H2,1-2H3,(H,25,26)/t16-,20?/m1/s1
InChIKeyDQFLAXWHEBICAH-QRIPLOBPSA-N
MW467.62 g/mol
LogP4.22
Rot. Bonds5

About N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 59659122) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID59659122
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC NameN-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC[C@@H]1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C23H25N5O2S2/c1-16-9-13-28(15-20(16)27(2)19-8-12-26-23-18(19)7-11-25-23)32(29,30)22-6-5-21(31-22)17-4-3-10-24-14-17/h3-8,10-12,14,16,20H,9,13,15H2,1-2H3,(H,25,26)/t16-,20?/m1/s1
InChIKeyDQFLAXWHEBICAH-QRIPLOBPSA-N
XLogP4.22
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 59659122) is N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine is C[C@@H]1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1N(C)c1ccnc2[nH]ccc12.
What is the InChIKey of N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is DQFLAXWHEBICAH-QRIPLOBPSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-16-9-13-28(15-20(16)27(2)19-8-12-26-23-18(19)7-11-25-23)32(29,30)22-6-5-21(31-22)17-4-3-10-24-14-17/h3-8,10-12,14,16,20H,9,13,15H2,1-2H3,(H,25,26)/t16-,20?/m1/s1.
What are the key properties of N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 467.62 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 59659122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).