N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

C40H36N12O3 — CID 129213640

IUPACN-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1ncc(CC(=O)Nc2ccc(-c3cc4cc(NC(=O)c5n[nH]c(C)c5C)cnc4[nH]3)cc2)cc1-c1cc2cc(NC(=O)c3n[nH]c(C)c3C)cnc2[nH]1
InChIInChI=1S/C40H36N12O3/c1-19-21(3)49-51-35(19)39(54)45-29-12-26-14-32(47-37(26)42-17-29)25-6-8-28(9-7-25)44-34(53)11-24-10-31(23(5)41-16-24)33-15-27-13-30(18-43-38(27)48-33)46-40(55)36-20(2)22(4)50-52-36/h6-10,12-18H,11H2,1-5H3,(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,46,55)(H,49,51)(H,50,52)
InChIKeyLGNGZDRNIGMSID-UHFFFAOYSA-N
MW732.81 g/mol
LogP6.84
Rot. Bonds9

About N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (PubChem CID 129213640) has the molecular formula C40H36N12O3 and a molecular weight of 732.81 g/mol. Its IUPAC name is N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
PubChem CID129213640
Molecular FormulaC40H36N12O3
Molecular Weight732.81 g/mol
Exact Mass732.30
IUPAC NameN-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1ncc(CC(=O)Nc2ccc(-c3cc4cc(NC(=O)c5n[nH]c(C)c5C)cnc4[nH]3)cc2)cc1-c1cc2cc(NC(=O)c3n[nH]c(C)c3C)cnc2[nH]1
InChIInChI=1S/C40H36N12O3/c1-19-21(3)49-51-35(19)39(54)45-29-12-26-14-32(47-37(26)42-17-29)25-6-8-28(9-7-25)44-34(53)11-24-10-31(23(5)41-16-24)33-15-27-13-30(18-43-38(27)48-33)46-40(55)36-20(2)22(4)50-52-36/h6-10,12-18H,11H2,1-5H3,(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,46,55)(H,49,51)(H,50,52)
InChIKeyLGNGZDRNIGMSID-UHFFFAOYSA-N
XLogP6.84
TPSA214.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.81
LogP ≤ 56.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (CID 129213640) is N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is Cc1ncc(CC(=O)Nc2ccc(-c3cc4cc(NC(=O)c5n[nH]c(C)c5C)cnc4[nH]3)cc2)cc1-c1cc2cc(NC(=O)c3n[nH]c(C)c3C)cnc2[nH]1.
What is the InChIKey of N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The InChIKey is LGNGZDRNIGMSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N12O3/c1-19-21(3)49-51-35(19)39(54)45-29-12-26-14-32(47-37(26)42-17-29)25-6-8-28(9-7-25)44-34(53)11-24-10-31(23(5)41-16-24)33-15-27-13-30(18-43-38(27)48-33)46-40(55)36-20(2)22(4)50-52-36/h6-10,12-18H,11H2,1-5H3,(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,46,55)(H,49,51)(H,50,52).
What are the key properties of N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide has a molecular weight of 732.81 g/mol, XLogP of 6.84, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-[5-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3-pyridinyl]acetyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 129213640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).