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

C43H46N14O6S2 — CID 155258684

IUPAC1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCN(C)S(=O)(=O)Nc1ccnc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5ccc(S(C)(=O)=O)cn5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2CCCN(C(=O)CC#N)C2)c1
InChIInChI=1S/C43H46N14O6S2/c1-54(2)65(62,63)53-27-10-15-46-37(20-27)35-23-50-43-33(41(35)51-28-5-4-17-55(24-28)38(58)8-13-44)12-18-57(43)30-19-29(25-56(26-30)39(59)9-14-45)52-40-32-11-16-47-42(32)49-22-34(40)36-7-6-31(21-48-36)64(3,60)61/h6-7,10-12,15-16,18,20-23,28-30H,4-5,8-9,17,19,24-26H2,1-3H3,(H,46,53)(H,50,51)(H2,47,49,52)/t28-,29-,30?/m1/s1
InChIKeyPXAFZTASIIILEV-HPSQJEMFSA-N
MW919.07 g/mol
LogP4.14
Rot. Bonds13

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

1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine (PubChem CID 155258684) has the molecular formula C43H46N14O6S2 and a molecular weight of 919.07 g/mol. Its IUPAC name is 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine
PubChem CID155258684
Molecular FormulaC43H46N14O6S2
Molecular Weight919.07 g/mol
Exact Mass918.32
IUPAC Name1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCN(C)S(=O)(=O)Nc1ccnc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5ccc(S(C)(=O)=O)cn5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2CCCN(C(=O)CC#N)C2)c1
InChIInChI=1S/C43H46N14O6S2/c1-54(2)65(62,63)53-27-10-15-46-37(20-27)35-23-50-43-33(41(35)51-28-5-4-17-55(24-28)38(58)8-13-44)12-18-57(43)30-19-29(25-56(26-30)39(59)9-14-45)52-40-32-11-16-47-42(32)49-22-34(40)36-7-6-31(21-48-36)64(3,60)61/h6-7,10-12,15-16,18,20-23,28-30H,4-5,8-9,17,19,24-26H2,1-3H3,(H,46,53)(H,50,51)(H2,47,49,52)/t28-,29-,30?/m1/s1
InChIKeyPXAFZTASIIILEV-HPSQJEMFSA-N
XLogP4.14
TPSA268.09 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.07
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine (CID 155258684) is 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine is CN(C)S(=O)(=O)Nc1ccnc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5ccc(S(C)(=O)=O)cn5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2CCCN(C(=O)CC#N)C2)c1.
What is the InChIKey of 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine?
The InChIKey is PXAFZTASIIILEV-HPSQJEMFSA-N. The full InChI is InChI=1S/C43H46N14O6S2/c1-54(2)65(62,63)53-27-10-15-46-37(20-27)35-23-50-43-33(41(35)51-28-5-4-17-55(24-28)38(58)8-13-44)12-18-57(43)30-19-29(25-56(26-30)39(59)9-14-45)52-40-32-11-16-47-42(32)49-22-34(40)36-7-6-31(21-48-36)64(3,60)61/h6-7,10-12,15-16,18,20-23,28-30H,4-5,8-9,17,19,24-26H2,1-3H3,(H,46,53)(H,50,51)(H2,47,49,52)/t28-,29-,30?/m1/s1.
What are the key properties of 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine?
1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine has a molecular weight of 919.07 g/mol, XLogP of 4.14, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155258684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).