(2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide

C31H30BrN7O4 — CID 174372536

IUPAC(2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide
SMILESC#C[C@@H]1[C@@H](C)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CO)cn3)cc(C)c21
InChIInChI=1S/C31H30BrN7O4/c1-6-24-17(3)10-25(31(43)36-30-16(2)7-8-26(32)35-30)39(24)27(42)14-38-29-18(4)9-20(11-22(29)28(37-38)19(5)41)23-13-33-21(15-40)12-34-23/h1,7-9,11-13,17,24-25,40H,10,14-15H2,2-5H3,(H,35,36,43)/t17-,24+,25-/m0/s1
InChIKeyJNHZXNRUIAOISR-AJHZIAPWSA-N
MW644.53 g/mol
LogP3.84
Rot. Bonds7

About (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide

(2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide (PubChem CID 174372536) has the molecular formula C31H30BrN7O4 and a molecular weight of 644.53 g/mol. Its IUPAC name is (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide
PubChem CID174372536
Molecular FormulaC31H30BrN7O4
Molecular Weight644.53 g/mol
Exact Mass643.15
IUPAC Name(2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide
SMILESC#C[C@@H]1[C@@H](C)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CO)cn3)cc(C)c21
InChIInChI=1S/C31H30BrN7O4/c1-6-24-17(3)10-25(31(43)36-30-16(2)7-8-26(32)35-30)39(24)27(42)14-38-29-18(4)9-20(11-22(29)28(37-38)19(5)41)23-13-33-21(15-40)12-34-23/h1,7-9,11-13,17,24-25,40H,10,14-15H2,2-5H3,(H,35,36,43)/t17-,24+,25-/m0/s1
InChIKeyJNHZXNRUIAOISR-AJHZIAPWSA-N
XLogP3.84
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide (CID 174372536) is (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide is C#C[C@@H]1[C@@H](C)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CO)cn3)cc(C)c21.
What is the InChIKey of (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide?
The InChIKey is JNHZXNRUIAOISR-AJHZIAPWSA-N. The full InChI is InChI=1S/C31H30BrN7O4/c1-6-24-17(3)10-25(31(43)36-30-16(2)7-8-26(32)35-30)39(24)27(42)14-38-29-18(4)9-20(11-22(29)28(37-38)19(5)41)23-13-33-21(15-40)12-34-23/h1,7-9,11-13,17,24-25,40H,10,14-15H2,2-5H3,(H,35,36,43)/t17-,24+,25-/m0/s1.
What are the key properties of (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide?
(2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide has a molecular weight of 644.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-1-[2-[3-acetyl-5-[5-(hydroxymethyl)pyrazin-2-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-ethynyl-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174372536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).