N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide

C21H23N7O3S — CID 155254022

IUPACN-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)c1
InChIInChI=1S/C21H23N7O3S/c1-32(30,31)27-14-5-8-23-18(11-14)17-12-25-21-16(6-9-24-21)20(17)26-15-3-2-10-28(13-15)19(29)4-7-22/h5-6,8-9,11-12,15H,2-4,10,13H2,1H3,(H,23,27)(H2,24,25,26)/t15-/m1/s1
InChIKeyDTFIWTFXYVTYTM-OAHLLOKOSA-N
MW453.53 g/mol
LogP2.31
Rot. Bonds6

About N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide

N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide (PubChem CID 155254022) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide
PubChem CID155254022
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC NameN-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)c1
InChIInChI=1S/C21H23N7O3S/c1-32(30,31)27-14-5-8-23-18(11-14)17-12-25-21-16(6-9-24-21)20(17)26-15-3-2-10-28(13-15)19(29)4-7-22/h5-6,8-9,11-12,15H,2-4,10,13H2,1H3,(H,23,27)(H2,24,25,26)/t15-/m1/s1
InChIKeyDTFIWTFXYVTYTM-OAHLLOKOSA-N
XLogP2.31
TPSA143.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide (CID 155254022) is N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1ccnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)c1.
What is the InChIKey of N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide?
The InChIKey is DTFIWTFXYVTYTM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-32(30,31)27-14-5-8-23-18(11-14)17-12-25-21-16(6-9-24-21)20(17)26-15-3-2-10-28(13-15)19(29)4-7-22/h5-6,8-9,11-12,15H,2-4,10,13H2,1H3,(H,23,27)(H2,24,25,26)/t15-/m1/s1.
What are the key properties of N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide?
N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide has a molecular weight of 453.53 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155254022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).