(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide

C28H27BrFN7O4 — CID 126622964

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C28H27BrFN7O4/c1-15(38)26-21-8-17(19-10-31-16(2)32-11-19)4-6-22(21)37(35-26)13-25(39)36-12-20(30)9-23(36)28(40)34-27-18(14-41-3)5-7-24(29)33-27/h4-8,10-11,20,23H,9,12-14H2,1-3H3,(H,33,34,40)/t20-,23+/m1/s1
InChIKeyABCDNMOGVZJZNM-OFNKIYASSA-N
MW624.47 g/mol
LogP3.89
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622964) has the molecular formula C28H27BrFN7O4 and a molecular weight of 624.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622964
Molecular FormulaC28H27BrFN7O4
Molecular Weight624.47 g/mol
Exact Mass623.13
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C28H27BrFN7O4/c1-15(38)26-21-8-17(19-10-31-16(2)32-11-19)4-6-22(21)37(35-26)13-25(39)36-12-20(30)9-23(36)28(40)34-27-18(14-41-3)5-7-24(29)33-27/h4-8,10-11,20,23H,9,12-14H2,1-3H3,(H,33,34,40)/t20-,23+/m1/s1
InChIKeyABCDNMOGVZJZNM-OFNKIYASSA-N
XLogP3.89
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (CID 126622964) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ABCDNMOGVZJZNM-OFNKIYASSA-N. The full InChI is InChI=1S/C28H27BrFN7O4/c1-15(38)26-21-8-17(19-10-31-16(2)32-11-19)4-6-22(21)37(35-26)13-25(39)36-12-20(30)9-23(36)28(40)34-27-18(14-41-3)5-7-24(29)33-27/h4-8,10-11,20,23H,9,12-14H2,1-3H3,(H,33,34,40)/t20-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 624.47 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).