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

C31H35N9O — CID 137115947

IUPACN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C31H35N9O/c1-39-8-10-40(11-9-39)29-19-34-18-28-24(29)15-27(36-28)31-25-14-21(2-3-26(25)37-38-31)22-13-23(17-33-16-22)35-30(41)12-20-4-6-32-7-5-20/h2-3,13-20,32,36H,4-12H2,1H3,(H,35,41)(H,37,38)
InChIKeyCWZGZVUEQRSMAB-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.25
Rot. Bonds6

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

N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 137115947) has the molecular formula C31H35N9O and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID137115947
Molecular FormulaC31H35N9O
Molecular Weight549.68 g/mol
Exact Mass549.30
IUPAC NameN-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)CC1
InChIInChI=1S/C31H35N9O/c1-39-8-10-40(11-9-39)29-19-34-18-28-24(29)15-27(36-28)31-25-14-21(2-3-26(25)37-38-31)22-13-23(17-33-16-22)35-30(41)12-20-4-6-32-7-5-20/h2-3,13-20,32,36H,4-12H2,1H3,(H,35,41)(H,37,38)
InChIKeyCWZGZVUEQRSMAB-UHFFFAOYSA-N
XLogP4.25
TPSA117.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 137115947) is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)CC1.
What is the InChIKey of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is CWZGZVUEQRSMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O/c1-39-8-10-40(11-9-39)29-19-34-18-28-24(29)15-27(36-28)31-25-14-21(2-3-26(25)37-38-31)22-13-23(17-33-16-22)35-30(41)12-20-4-6-32-7-5-20/h2-3,13-20,32,36H,4-12H2,1H3,(H,35,41)(H,37,38).
What are the key properties of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 549.68 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 137115947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).