2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

C30H33N9O — CID 137039755

IUPAC2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3n2)c1
InChIInChI=1S/C30H33N9O/c40-27(14-19-6-9-31-10-7-19)34-21-15-20(17-32-18-21)23-4-5-25-28(36-23)29(38-37-25)26-16-22-24(35-26)8-11-33-30(22)39-12-2-1-3-13-39/h4-5,8,11,15-19,31,35H,1-3,6-7,9-10,12-14H2,(H,34,40)(H,37,38)
InChIKeyBWKCIBDLKBFELS-UHFFFAOYSA-N
MW535.66 g/mol
LogP4.88
Rot. Bonds6

About 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137039755) has the molecular formula C30H33N9O and a molecular weight of 535.66 g/mol. Its IUPAC name is 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID137039755
Molecular FormulaC30H33N9O
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Name2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3n2)c1
InChIInChI=1S/C30H33N9O/c40-27(14-19-6-9-31-10-7-19)34-21-15-20(17-32-18-21)23-4-5-25-28(36-23)29(38-37-25)26-16-22-24(35-26)8-11-33-30(22)39-12-2-1-3-13-39/h4-5,8,11,15-19,31,35H,1-3,6-7,9-10,12-14H2,(H,34,40)(H,37,38)
InChIKeyBWKCIBDLKBFELS-UHFFFAOYSA-N
XLogP4.88
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137039755) is 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3n2)c1.
What is the InChIKey of 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is BWKCIBDLKBFELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O/c40-27(14-19-6-9-31-10-7-19)34-21-15-20(17-32-18-21)23-4-5-25-28(36-23)29(38-37-25)26-16-22-24(35-26)8-11-33-30(22)39-12-2-1-3-13-39/h4-5,8,11,15-19,31,35H,1-3,6-7,9-10,12-14H2,(H,34,40)(H,37,38).
What are the key properties of 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 535.66 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137039755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).