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

C32H24ClF2N9O3 — CID 118322516

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide
SMILESN#Cc1cnc(Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)nc1
InChIInChI=1S/C32H24ClF2N9O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(28(21)35)41-31(47)26-10-18(34)15-43(26)27(45)16-44-25-9-8-19(11-22(25)29(42-44)30(37)46)40-32-38-13-17(12-36)14-39-32/h1-9,11,13-14,18,26H,10,15-16H2,(H2,37,46)(H,41,47)(H,38,39,40)/t18-,26+/m1/s1
InChIKeyMUAYRPVDPJBKCK-DWXRJYCRSA-N
MW656.05 g/mol
LogP4.58
Rot. Bonds8

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

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide (PubChem CID 118322516) has the molecular formula C32H24ClF2N9O3 and a molecular weight of 656.05 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide
PubChem CID118322516
Molecular FormulaC32H24ClF2N9O3
Molecular Weight656.05 g/mol
Exact Mass655.17
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide
SMILESN#Cc1cnc(Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)nc1
InChIInChI=1S/C32H24ClF2N9O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(28(21)35)41-31(47)26-10-18(34)15-43(26)27(45)16-44-25-9-8-19(11-22(25)29(42-44)30(37)46)40-32-38-13-17(12-36)14-39-32/h1-9,11,13-14,18,26H,10,15-16H2,(H2,37,46)(H,41,47)(H,38,39,40)/t18-,26+/m1/s1
InChIKeyMUAYRPVDPJBKCK-DWXRJYCRSA-N
XLogP4.58
TPSA171.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.05
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide (CID 118322516) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide is N#Cc1cnc(Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)nc1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide?
The InChIKey is MUAYRPVDPJBKCK-DWXRJYCRSA-N. The full InChI is InChI=1S/C32H24ClF2N9O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(28(21)35)41-31(47)26-10-18(34)15-43(26)27(45)16-44-25-9-8-19(11-22(25)29(42-44)30(37)46)40-32-38-13-17(12-36)14-39-32/h1-9,11,13-14,18,26H,10,15-16H2,(H2,37,46)(H,41,47)(H,38,39,40)/t18-,26+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide has a molecular weight of 656.05 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(5-cyanopyrimidin-2-yl)amino]indazole-3-carboxamide is sourced from PubChem (CID 118322516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).