N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide

C50H55F2N5O8S2 — CID 149056493

IUPACN-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide
SMILESCCc1cccc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)CCOc2cc(-c3cc(F)cc(C(C)C)c3CC(=O)NS(=O)(=O)CC3(C#N)CCCCC3)ccn2)c1
InChIInChI=1S/C50H55F2N5O8S2/c1-6-34-11-10-12-39(21-34)67(62,63)57-47(59)29-45-41(25-38(52)27-43(45)35-13-18-54-48(22-35)64-5)33(4)15-20-65-49-23-36(14-19-55-49)42-26-37(51)24-40(32(2)3)44(42)28-46(58)56-66(60,61)31-50(30-53)16-8-7-9-17-50/h10-14,18-19,21-27,32-33H,6-9,15-17,20,28-29,31H2,1-5H3,(H,56,58)(H,57,59)
InChIKeyQKYCDEDQVACMLH-UHFFFAOYSA-N
MW956.15 g/mol
LogP8.87
Rot. Bonds19

About N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide

N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide (PubChem CID 149056493) has the molecular formula C50H55F2N5O8S2 and a molecular weight of 956.15 g/mol. Its IUPAC name is N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide
PubChem CID149056493
Molecular FormulaC50H55F2N5O8S2
Molecular Weight956.15 g/mol
Exact Mass955.35
IUPAC NameN-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide
SMILESCCc1cccc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)CCOc2cc(-c3cc(F)cc(C(C)C)c3CC(=O)NS(=O)(=O)CC3(C#N)CCCCC3)ccn2)c1
InChIInChI=1S/C50H55F2N5O8S2/c1-6-34-11-10-12-39(21-34)67(62,63)57-47(59)29-45-41(25-38(52)27-43(45)35-13-18-54-48(22-35)64-5)33(4)15-20-65-49-23-36(14-19-55-49)42-26-37(51)24-40(32(2)3)44(42)28-46(58)56-66(60,61)31-50(30-53)16-8-7-9-17-50/h10-14,18-19,21-27,32-33H,6-9,15-17,20,28-29,31H2,1-5H3,(H,56,58)(H,57,59)
InChIKeyQKYCDEDQVACMLH-UHFFFAOYSA-N
XLogP8.87
TPSA194.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.15
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide?
The IUPAC name of N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide (CID 149056493) is N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide.
What is the SMILES notation for N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide?
The canonical SMILES for N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide is CCc1cccc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)CCOc2cc(-c3cc(F)cc(C(C)C)c3CC(=O)NS(=O)(=O)CC3(C#N)CCCCC3)ccn2)c1.
What is the InChIKey of N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide?
The InChIKey is QKYCDEDQVACMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55F2N5O8S2/c1-6-34-11-10-12-39(21-34)67(62,63)57-47(59)29-45-41(25-38(52)27-43(45)35-13-18-54-48(22-35)64-5)33(4)15-20-65-49-23-36(14-19-55-49)42-26-37(51)24-40(32(2)3)44(42)28-46(58)56-66(60,61)31-50(30-53)16-8-7-9-17-50/h10-14,18-19,21-27,32-33H,6-9,15-17,20,28-29,31H2,1-5H3,(H,56,58)(H,57,59).
What are the key properties of N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide?
N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide has a molecular weight of 956.15 g/mol, XLogP of 8.87, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 149056493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).