(3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane

C92H85Cl3F6N18O11 — CID 158335257

About (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane

(3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane (PubChem CID 158335257) has the molecular formula C92H85Cl3F6N18O11 and a molecular weight of 1839.15 g/mol. Its IUPAC name is (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane.

Molecular Properties

• Compound Name: (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane
• PubChem CID: 158335257
• Molecular Formula: C92H85Cl3F6N18O11
• Molecular Weight: 1839.15 g/mol
• Exact Mass: 1836.56
• IUPAC Name: (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane
• SMILES: C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C[C@@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C[C@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cccnn3)cc12
• InChI: InChI=1S/C31H25ClF2N8O3.2C30H28ClF2N5O4.CH4/c32-22-7-2-1-5-19(22)20-6-3-8-23(28(20)34)38-31(45)25-13-17(33)15-41(25)27(43)16-42-24-11-10-18(37-26-9-4-12-36-39-26)14-21(24)29(40-42)30(35)44;2*1-17(40)24-13-37(26-6-5-20(9-23(24)26)36-21-10-34-16-35-11-21)14-29(42)38-12-19(32)8-27(38)28(41)7-18(15-39)22-3-2-4-25(31)30(22)33;/h1-12,14,17,25H,13,15-16H2,(H2,35,44)(H,37,39)(H,38,45);2*2-6,9-11,13,16,18-19,27,36,39H,7-8,12,14-15H2,1H3;1H4/t17-,25+;18-,19+,27-;18-,19-,27+;/m101./s1
• InChIKey: GQMRCWFMLYLHSL-LPNPZVHWSA-N
• XLogP: 15.03
• TPSA: 382.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.15
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane?

The IUPAC name of (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane (CID 158335257) is (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane.

What is the SMILES notation for (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane?

The canonical SMILES for (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane is C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C[C@@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C[C@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cccnn3)cc12.

What is the InChIKey of (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane?

The InChIKey is GQMRCWFMLYLHSL-LPNPZVHWSA-N. The full InChI is InChI=1S/C31H25ClF2N8O3.2C30H28ClF2N5O4.CH4/c32-22-7-2-1-5-19(22)20-6-3-8-23(28(20)34)38-31(45)25-13-17(33)15-41(25)27(43)16-42-24-11-10-18(37-26-9-4-12-36-39-26)14-21(24)29(40-42)30(35)44;2*1-17(40)24-13-37(26-6-5-20(9-23(24)26)36-21-10-34-16-35-11-21)14-29(42)38-12-19(32)8-27(38)28(41)7-18(15-39)22-3-2-4-25(31)30(22)33;/h1-12,14,17,25H,13,15-16H2,(H2,35,44)(H,37,39)(H,38,45);2*2-6,9-11,13,16,18-19,27,36,39H,7-8,12,14-15H2,1H3;1H4/t17-,25+;18-,19+,27-;18-,19-,27+;/m101./s1.

What are the key properties of (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane?

(3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane has a molecular weight of 1839.15 g/mol, XLogP of 15.03, 28 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane is sourced from PubChem (CID 158335257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).