N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide

C59H69F4N11O6 — CID 168928489

IUPACN-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide
SMILESCC.CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC(C)(C)C#N)c(F)cc3C)cc(C3CC3)n2)ccn1.CC(=O)Nc1cc(-c2cc(-c3cc(NC4CCC(F)(F)CC4)c(F)cc3C)cc(OCCO)n2)ccn1.NC=O
InChIInChI=1S/C29H31FN6O2.C27H29F3N4O3.C2H6.CH3NO/c1-17-11-23(30)26(36-28(38)33-10-8-29(3,4)16-31)15-22(17)21-12-24(19-5-6-19)35-25(13-21)20-7-9-32-27(14-20)34-18(2)37;1-16-11-22(28)24(33-20-3-6-27(29,30)7-4-20)15-21(16)19-12-23(34-26(14-19)37-10-9-35)18-5-8-31-25(13-18)32-17(2)36;1-2;2-1-3/h7,9,11-15,19H,5-6,8,10H2,1-4H3,(H,32,34,37)(H2,33,36,38);5,8,11-15,20,33,35H,3-4,6-7,9-10H2,1-2H3,(H,31,32,36);1-2H3;1H,(H2,2,3)
InChIKeyHUSPHWPWYMMIHS-UHFFFAOYSA-N
MW1104.26 g/mol
LogP11.86
Rot. Bonds16

About N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide

N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide (PubChem CID 168928489) has the molecular formula C59H69F4N11O6 and a molecular weight of 1104.26 g/mol. Its IUPAC name is N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide.

Molecular Properties

Compound NameN-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide
PubChem CID168928489
Molecular FormulaC59H69F4N11O6
Molecular Weight1104.26 g/mol
Exact Mass1103.54
IUPAC NameN-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide
SMILESCC.CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC(C)(C)C#N)c(F)cc3C)cc(C3CC3)n2)ccn1.CC(=O)Nc1cc(-c2cc(-c3cc(NC4CCC(F)(F)CC4)c(F)cc3C)cc(OCCO)n2)ccn1.NC=O
InChIInChI=1S/C29H31FN6O2.C27H29F3N4O3.C2H6.CH3NO/c1-17-11-23(30)26(36-28(38)33-10-8-29(3,4)16-31)15-22(17)21-12-24(19-5-6-19)35-25(13-21)20-7-9-32-27(14-20)34-18(2)37;1-16-11-22(28)24(33-20-3-6-27(29,30)7-4-20)15-21(16)19-12-23(34-26(14-19)37-10-9-35)18-5-8-31-25(13-18)32-17(2)36;1-2;2-1-3/h7,9,11-15,19H,5-6,8,10H2,1-4H3,(H,32,34,37)(H2,33,36,38);5,8,11-15,20,33,35H,3-4,6-7,9-10H2,1-2H3,(H,31,32,36);1-2H3;1H,(H2,2,3)
InChIKeyHUSPHWPWYMMIHS-UHFFFAOYSA-N
XLogP11.86
TPSA259.26 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.26
LogP ≤ 511.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide?
The IUPAC name of N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide (CID 168928489) is N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide.
What is the SMILES notation for N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide?
The canonical SMILES for N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide is CC.CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC(C)(C)C#N)c(F)cc3C)cc(C3CC3)n2)ccn1.CC(=O)Nc1cc(-c2cc(-c3cc(NC4CCC(F)(F)CC4)c(F)cc3C)cc(OCCO)n2)ccn1.NC=O.
What is the InChIKey of N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide?
The InChIKey is HUSPHWPWYMMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2.C27H29F3N4O3.C2H6.CH3NO/c1-17-11-23(30)26(36-28(38)33-10-8-29(3,4)16-31)15-22(17)21-12-24(19-5-6-19)35-25(13-21)20-7-9-32-27(14-20)34-18(2)37;1-16-11-22(28)24(33-20-3-6-27(29,30)7-4-20)15-21(16)19-12-23(34-26(14-19)37-10-9-35)18-5-8-31-25(13-18)32-17(2)36;1-2;2-1-3/h7,9,11-15,19H,5-6,8,10H2,1-4H3,(H,32,34,37)(H2,33,36,38);5,8,11-15,20,33,35H,3-4,6-7,9-10H2,1-2H3,(H,31,32,36);1-2H3;1H,(H2,2,3).
What are the key properties of N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide?
N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide has a molecular weight of 1104.26 g/mol, XLogP of 11.86, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-4-fluoro-2-methylphenyl]-6-cyclopropyl-2-pyridinyl]-2-pyridinyl]acetamide;N-[4-[4-[5-[(4,4-difluorocyclohexyl)amino]-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]acetamide;ethane;formamide is sourced from PubChem (CID 168928489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).