4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C27H30ClN7O — CID 143857542

IUPAC4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ncc(C(CNC(=O)c2cn(/C3=N/C=C\C=C/CC3)c3nccc(Cl)c23)N2CCCCC2)cn1
InChIInChI=1S/C27H30ClN7O/c1-19-31-15-20(16-32-19)23(34-13-7-4-8-14-34)17-33-27(36)21-18-35(24-9-5-2-3-6-11-29-24)26-25(21)22(28)10-12-30-26/h2-3,6,10-12,15-16,18,23H,4-5,7-9,13-14,17H2,1H3,(H,33,36)/b3-2-,11-6-,29-24+
InChIKeyTVPYETDBZASCOB-XUMYTPPOSA-N
MW504.04 g/mol
LogP4.86
Rot. Bonds5

About 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide

4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 143857542) has the molecular formula C27H30ClN7O and a molecular weight of 504.04 g/mol. Its IUPAC name is 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID143857542
Molecular FormulaC27H30ClN7O
Molecular Weight504.04 g/mol
Exact Mass503.22
IUPAC Name4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ncc(C(CNC(=O)c2cn(/C3=N/C=C\C=C/CC3)c3nccc(Cl)c23)N2CCCCC2)cn1
InChIInChI=1S/C27H30ClN7O/c1-19-31-15-20(16-32-19)23(34-13-7-4-8-14-34)17-33-27(36)21-18-35(24-9-5-2-3-6-11-29-24)26-25(21)22(28)10-12-30-26/h2-3,6,10-12,15-16,18,23H,4-5,7-9,13-14,17H2,1H3,(H,33,36)/b3-2-,11-6-,29-24+
InChIKeyTVPYETDBZASCOB-XUMYTPPOSA-N
XLogP4.86
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.04
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 143857542) is 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide is Cc1ncc(C(CNC(=O)c2cn(/C3=N/C=C\C=C/CC3)c3nccc(Cl)c23)N2CCCCC2)cn1.
What is the InChIKey of 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is TVPYETDBZASCOB-XUMYTPPOSA-N. The full InChI is InChI=1S/C27H30ClN7O/c1-19-31-15-20(16-32-19)23(34-13-7-4-8-14-34)17-33-27(36)21-18-35(24-9-5-2-3-6-11-29-24)26-25(21)22(28)10-12-30-26/h2-3,6,10-12,15-16,18,23H,4-5,7-9,13-14,17H2,1H3,(H,33,36)/b3-2-,11-6-,29-24+.
What are the key properties of 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 504.04 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(5Z,7Z)-3,4-dihydroazocin-2-yl]-N-[2-(2-methylpyrimidin-5-yl)-2-piperidin-1-ylethyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 143857542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).