1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide

C28H24BrFN8O3 — CID 139313776

IUPAC1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide
SMILESCc1cc2ncc(-c3ccc4c(c3)c(C(N)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)c3)cn2n1
InChIInChI=1S/C28H24BrFN8O3/c1-15-7-24-32-11-17(12-38(24)34-15)16-5-6-22-21(8-16)26(27(31)40)35-37(22)14-25(39)36-13-19(30)10-23(36)28(41)33-20-4-2-3-18(29)9-20/h2-9,11-12,19,23H,10,13-14H2,1H3,(H2,31,40)(H,33,41)/t19-,23+/m1/s1
InChIKeyDCNCEVAFSPRSOR-XXBNENTESA-N
MW619.46 g/mol
LogP3.49
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide (PubChem CID 139313776) has the molecular formula C28H24BrFN8O3 and a molecular weight of 619.46 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide
PubChem CID139313776
Molecular FormulaC28H24BrFN8O3
Molecular Weight619.46 g/mol
Exact Mass618.11
IUPAC Name1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide
SMILESCc1cc2ncc(-c3ccc4c(c3)c(C(N)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)c3)cn2n1
InChIInChI=1S/C28H24BrFN8O3/c1-15-7-24-32-11-17(12-38(24)34-15)16-5-6-22-21(8-16)26(27(31)40)35-37(22)14-25(39)36-13-19(30)10-23(36)28(41)33-20-4-2-3-18(29)9-20/h2-9,11-12,19,23H,10,13-14H2,1H3,(H2,31,40)(H,33,41)/t19-,23+/m1/s1
InChIKeyDCNCEVAFSPRSOR-XXBNENTESA-N
XLogP3.49
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide (CID 139313776) is 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide is Cc1cc2ncc(-c3ccc4c(c3)c(C(N)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)c3)cn2n1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide?
The InChIKey is DCNCEVAFSPRSOR-XXBNENTESA-N. The full InChI is InChI=1S/C28H24BrFN8O3/c1-15-7-24-32-11-17(12-38(24)34-15)16-5-6-22-21(8-16)26(27(31)40)35-37(22)14-25(39)36-13-19(30)10-23(36)28(41)33-20-4-2-3-18(29)9-20/h2-9,11-12,19,23H,10,13-14H2,1H3,(H2,31,40)(H,33,41)/t19-,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide has a molecular weight of 619.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-bromophenyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazole-3-carboxamide is sourced from PubChem (CID 139313776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).