N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

C29H33FN10O2 — CID 71136015

IUPACN-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ncc(C)[nH]4)c(F)c3)cnn2c(N)c1C(C)=O
InChIInChI=1S/C29H33FN10O2/c1-5-11-39(29(42)27-33-15-34-38-27)19(6-2)8-10-23-24(17(4)41)25(31)40-28(37-23)21(14-35-40)18-7-9-20(22(30)12-18)26-32-13-16(3)36-26/h7,9,12-15,19H,5-6,8,10-11,31H2,1-4H3,(H,32,36)(H,33,34,38)/t19-/m1/s1
InChIKeyYOKOZXBFKHCLRM-LJQANCHMSA-N
MW572.65 g/mol
LogP4.40
Rot. Bonds11

About N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71136015) has the molecular formula C29H33FN10O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID71136015
Molecular FormulaC29H33FN10O2
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC NameN-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ncc(C)[nH]4)c(F)c3)cnn2c(N)c1C(C)=O
InChIInChI=1S/C29H33FN10O2/c1-5-11-39(29(42)27-33-15-34-38-27)19(6-2)8-10-23-24(17(4)41)25(31)40-28(37-23)21(14-35-40)18-7-9-20(22(30)12-18)26-32-13-16(3)36-26/h7,9,12-15,19H,5-6,8,10-11,31H2,1-4H3,(H,32,36)(H,33,34,38)/t19-/m1/s1
InChIKeyYOKOZXBFKHCLRM-LJQANCHMSA-N
XLogP4.40
TPSA163.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (CID 71136015) is N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is CCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ncc(C)[nH]4)c(F)c3)cnn2c(N)c1C(C)=O.
What is the InChIKey of N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YOKOZXBFKHCLRM-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33FN10O2/c1-5-11-39(29(42)27-33-15-34-38-27)19(6-2)8-10-23-24(17(4)41)25(31)40-28(37-23)21(14-35-40)18-7-9-20(22(30)12-18)26-32-13-16(3)36-26/h7,9,12-15,19H,5-6,8,10-11,31H2,1-4H3,(H,32,36)(H,33,34,38)/t19-/m1/s1.
What are the key properties of N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[6-acetyl-7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71136015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).