(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide

C30H27F2N7O4 — CID 126643330

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)ccc32)c1F
InChIInChI=1S/C30H27F2N7O4/c1-16-9-26-33-12-19(13-39(26)35-16)18-7-8-23-21(10-18)29(17(2)40)36-38(23)15-27(41)37-14-20(31)11-24(37)30(42)34-22-5-4-6-25(43-3)28(22)32/h4-10,12-13,20,24H,11,14-15H2,1-3H3,(H,34,42)/t20-,24+/m1/s1
InChIKeyHVQCCZYHXBEZAN-YKSBVNFPSA-N
MW587.59 g/mol
LogP3.98
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 126643330) has the molecular formula C30H27F2N7O4 and a molecular weight of 587.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID126643330
Molecular FormulaC30H27F2N7O4
Molecular Weight587.59 g/mol
Exact Mass587.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)ccc32)c1F
InChIInChI=1S/C30H27F2N7O4/c1-16-9-26-33-12-19(13-39(26)35-16)18-7-8-23-21(10-18)29(17(2)40)36-38(23)15-27(41)37-14-20(31)11-24(37)30(42)34-22-5-4-6-25(43-3)28(22)32/h4-10,12-13,20,24H,11,14-15H2,1-3H3,(H,34,42)/t20-,24+/m1/s1
InChIKeyHVQCCZYHXBEZAN-YKSBVNFPSA-N
XLogP3.98
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide (CID 126643330) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide is COc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)ccc32)c1F.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is HVQCCZYHXBEZAN-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H27F2N7O4/c1-16-9-26-33-12-19(13-39(26)35-16)18-7-8-23-21(10-18)29(17(2)40)36-38(23)15-27(41)37-14-20(31)11-24(37)30(42)34-22-5-4-6-25(43-3)28(22)32/h4-10,12-13,20,24H,11,14-15H2,1-3H3,(H,34,42)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 587.59 g/mol, XLogP of 3.98, 7 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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-(2-fluoro-3-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).