1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C29H24ClF2N5O4 — CID 118323356

IUPAC1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1
InChIInChI=1S/C29H24ClF2N5O4/c1-15(38)16-9-10-21(30)20(11-16)18-6-4-7-22(26(18)32)34-29(41)24-12-17(31)13-36(24)25(39)14-37-23-8-3-2-5-19(23)27(35-37)28(33)40/h2-11,17,24H,12-14H2,1H3,(H2,33,40)(H,34,41)/t17-,24+/m1/s1
InChIKeyYIELGQWMRFJJEK-OSPHWJPCSA-N
MW579.99 g/mol
LogP4.38
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 118323356) has the molecular formula C29H24ClF2N5O4 and a molecular weight of 579.99 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID118323356
Molecular FormulaC29H24ClF2N5O4
Molecular Weight579.99 g/mol
Exact Mass579.15
IUPAC Name1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1
InChIInChI=1S/C29H24ClF2N5O4/c1-15(38)16-9-10-21(30)20(11-16)18-6-4-7-22(26(18)32)34-29(41)24-12-17(31)13-36(24)25(39)14-37-23-8-3-2-5-19(23)27(35-37)28(33)40/h2-11,17,24H,12-14H2,1H3,(H2,33,40)(H,34,41)/t17-,24+/m1/s1
InChIKeyYIELGQWMRFJJEK-OSPHWJPCSA-N
XLogP4.38
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.99
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 118323356) is 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is YIELGQWMRFJJEK-OSPHWJPCSA-N. The full InChI is InChI=1S/C29H24ClF2N5O4/c1-15(38)16-9-10-21(30)20(11-16)18-6-4-7-22(26(18)32)34-29(41)24-12-17(31)13-36(24)25(39)14-37-23-8-3-2-5-19(23)27(35-37)28(33)40/h2-11,17,24H,12-14H2,1H3,(H2,33,40)(H,34,41)/t17-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 579.99 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 118323356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).