3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

C30H34N8O — CID 137116770

IUPAC3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)CC1
InChIInChI=1S/C30H34N8O/c1-30(2,3)14-28(39)33-21-11-20(15-31-16-21)19-5-6-24-23(12-19)29(36-35-24)25-13-22-26(34-25)17-32-18-27(22)38-9-7-37(4)8-10-38/h5-6,11-13,15-18,34H,7-10,14H2,1-4H3,(H,33,39)(H,35,36)
InChIKeyMXMFWQYXHULLJI-UHFFFAOYSA-N
MW522.66 g/mol
LogP5.29
Rot. Bonds5

About 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137116770) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
PubChem CID137116770
Molecular FormulaC30H34N8O
Molecular Weight522.66 g/mol
Exact Mass522.29
IUPAC Name3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)CC1
InChIInChI=1S/C30H34N8O/c1-30(2,3)14-28(39)33-21-11-20(15-31-16-21)19-5-6-24-23(12-19)29(36-35-24)25-13-22-26(34-25)17-32-18-27(22)38-9-7-37(4)8-10-38/h5-6,11-13,15-18,34H,7-10,14H2,1-4H3,(H,33,39)(H,35,36)
InChIKeyMXMFWQYXHULLJI-UHFFFAOYSA-N
XLogP5.29
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137116770) is 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)CC1.
What is the InChIKey of 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The InChIKey is MXMFWQYXHULLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-30(2,3)14-28(39)33-21-11-20(15-31-16-21)19-5-6-24-23(12-19)29(36-35-24)25-13-22-26(34-25)17-32-18-27(22)38-9-7-37(4)8-10-38/h5-6,11-13,15-18,34H,7-10,14H2,1-4H3,(H,33,39)(H,35,36).
What are the key properties of 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 522.66 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137116770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).