N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide

C46H49F2N13O8S — CID 175548602

About N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide

N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide (PubChem CID 175548602) has the molecular formula C46H49F2N13O8S and a molecular weight of 982.04 g/mol. Its IUPAC name is N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide.

Molecular Properties

• Compound Name: N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide
• PubChem CID: 175548602
• Molecular Formula: C46H49F2N13O8S
• Molecular Weight: 982.04 g/mol
• Exact Mass: 981.35
• IUPAC Name: N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide
• SMILES: CCC(=O)NC(=O)Nc1cn(C)c2cc(N3CCC(O)(CC(=O)N4CCN(c5ncc(-n6cnc7ccc(Oc8c(F)ccc(NS(=O)(=O)N(C)CC)c8C#N)cc7c6=O)cn5)CC4)CC3)c(F)cc12
• InChI: InChI=1S/C46H49F2N13O8S/c1-5-40(62)54-45(65)53-37-26-56(3)38-21-39(34(48)20-30(37)38)58-13-11-46(66,12-14-58)22-41(63)59-15-17-60(18-16-59)44-50-24-28(25-51-44)61-27-52-35-9-7-29(19-31(35)43(61)64)69-42-32(23-49)36(10-8-33(42)47)55-70(67,68)57(4)6-2/h7-10,19-21,24-27,55,66H,5-6,11-18,22H2,1-4H3,(H2,53,54,62,65)
• InChIKey: BVAZNPBLKKIXSQ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 253.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.04
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide?

The IUPAC name of N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide (CID 175548602) is N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide.

What is the SMILES notation for N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide?

The canonical SMILES for N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide is CCC(=O)NC(=O)Nc1cn(C)c2cc(N3CCC(O)(CC(=O)N4CCN(c5ncc(-n6cnc7ccc(Oc8c(F)ccc(NS(=O)(=O)N(C)CC)c8C#N)cc7c6=O)cn5)CC4)CC3)c(F)cc12.

What is the InChIKey of N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide?

The InChIKey is BVAZNPBLKKIXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N13O8S/c1-5-40(62)54-45(65)53-37-26-56(3)38-21-39(34(48)20-30(37)38)58-13-11-46(66,12-14-58)22-41(63)59-15-17-60(18-16-59)44-50-24-28(25-51-44)61-27-52-35-9-7-29(19-31(35)43(61)64)69-42-32(23-49)36(10-8-33(42)47)55-70(67,68)57(4)6-2/h7-10,19-21,24-27,55,66H,5-6,11-18,22H2,1-4H3,(H2,53,54,62,65).

What are the key properties of N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide?

N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide has a molecular weight of 982.04 g/mol, XLogP of 4.35, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[4-[2-[4-[5-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]-4-hydroxypiperidin-1-yl]-5-fluoro-1-methylindol-3-yl]carbamoyl]propanamide is sourced from PubChem (CID 175548602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).