(2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide

C22H29BrF3N7O5 — CID 171733435

IUPAC(2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H29BrF3N7O5/c1-10(2)5-12(31(4)17(35)11(3)28-20(38)22(24,25)26)18(36)32-8-21(7-13(32)16(27)34)9-33-15(29-19(21)37)6-14(23)30-33/h6,10-13H,5,7-9H2,1-4H3,(H2,27,34)(H,28,38)(H,29,37)/t11-,12-,13-,21?/m0/s1
InChIKeyAJZRCBCGNAWIHR-HJTNXCCXSA-N
MW608.42 g/mol
LogP0.61
Rot. Bonds7

About (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide

(2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171733435) has the molecular formula C22H29BrF3N7O5 and a molecular weight of 608.42 g/mol. Its IUPAC name is (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
PubChem CID171733435
Molecular FormulaC22H29BrF3N7O5
Molecular Weight608.42 g/mol
Exact Mass607.14
IUPAC Name(2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H29BrF3N7O5/c1-10(2)5-12(31(4)17(35)11(3)28-20(38)22(24,25)26)18(36)32-8-21(7-13(32)16(27)34)9-33-15(29-19(21)37)6-14(23)30-33/h6,10-13H,5,7-9H2,1-4H3,(H2,27,34)(H,28,38)(H,29,37)/t11-,12-,13-,21?/m0/s1
InChIKeyAJZRCBCGNAWIHR-HJTNXCCXSA-N
XLogP0.61
TPSA159.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.42
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide (CID 171733435) is (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide is CC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is AJZRCBCGNAWIHR-HJTNXCCXSA-N. The full InChI is InChI=1S/C22H29BrF3N7O5/c1-10(2)5-12(31(4)17(35)11(3)28-20(38)22(24,25)26)18(36)32-8-21(7-13(32)16(27)34)9-33-15(29-19(21)37)6-14(23)30-33/h6,10-13H,5,7-9H2,1-4H3,(H2,27,34)(H,28,38)(H,29,37)/t11-,12-,13-,21?/m0/s1.
What are the key properties of (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
(2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 608.42 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171733435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).