3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane

C62H87ClF4N8O3 — CID 178175176

IUPAC3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane
SMILESC=C(CCN(C)c1nn(C)c2c(F)c(C3CCN([C@H]4CCN(C(=C)C5CCCCC5)C4)CC3)c(F)cc12)NC=O.C=Cc1ccc(CCCO)c(F)c1-c1c(Cl)c(F)cc(Oc2ccccc2)c1C(C)C.CCC.CN.CN
InChIInChI=1S/C31H44F2N6O.C26H25ClF2O2.C3H8.2CH5N/c1-21(34-20-40)10-14-36(3)31-26-18-27(32)28(29(33)30(26)37(4)35-31)24-11-15-38(16-12-24)25-13-17-39(19-25)22(2)23-8-6-5-7-9-23;1-4-17-12-13-18(9-8-14-30)26(29)23(17)24-22(16(2)3)21(15-20(28)25(24)27)31-19-10-6-5-7-11-19;1-3-2;2*1-2/h18,20,23-25H,1-2,5-17,19H2,3-4H3,(H,34,40);4-7,10-13,15-16,30H,1,8-9,14H2,2-3H3;3H2,1-2H3;2*2H2,1H3/t25-;;;;/m0..../s1
InChIKeyIWLMLGAPXJGSNR-OFIHFMIUSA-N
MW1103.88 g/mol
LogP13.62
Rot. Bonds18

About 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane

3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane (PubChem CID 178175176) has the molecular formula C62H87ClF4N8O3 and a molecular weight of 1103.88 g/mol. Its IUPAC name is 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane.

Molecular Properties

Compound Name3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane
PubChem CID178175176
Molecular FormulaC62H87ClF4N8O3
Molecular Weight1103.88 g/mol
Exact Mass1102.65
IUPAC Name3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane
SMILESC=C(CCN(C)c1nn(C)c2c(F)c(C3CCN([C@H]4CCN(C(=C)C5CCCCC5)C4)CC3)c(F)cc12)NC=O.C=Cc1ccc(CCCO)c(F)c1-c1c(Cl)c(F)cc(Oc2ccccc2)c1C(C)C.CCC.CN.CN
InChIInChI=1S/C31H44F2N6O.C26H25ClF2O2.C3H8.2CH5N/c1-21(34-20-40)10-14-36(3)31-26-18-27(32)28(29(33)30(26)37(4)35-31)24-11-15-38(16-12-24)25-13-17-39(19-25)22(2)23-8-6-5-7-9-23;1-4-17-12-13-18(9-8-14-30)26(29)23(17)24-22(16(2)3)21(15-20(28)25(24)27)31-19-10-6-5-7-11-19;1-3-2;2*1-2/h18,20,23-25H,1-2,5-17,19H2,3-4H3,(H,34,40);4-7,10-13,15-16,30H,1,8-9,14H2,2-3H3;3H2,1-2H3;2*2H2,1H3/t25-;;;;/m0..../s1
InChIKeyIWLMLGAPXJGSNR-OFIHFMIUSA-N
XLogP13.62
TPSA138.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.88
LogP ≤ 513.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane?
The IUPAC name of 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane (CID 178175176) is 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane.
What is the SMILES notation for 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane?
The canonical SMILES for 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane is C=C(CCN(C)c1nn(C)c2c(F)c(C3CCN([C@H]4CCN(C(=C)C5CCCCC5)C4)CC3)c(F)cc12)NC=O.C=Cc1ccc(CCCO)c(F)c1-c1c(Cl)c(F)cc(Oc2ccccc2)c1C(C)C.CCC.CN.CN.
What is the InChIKey of 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane?
The InChIKey is IWLMLGAPXJGSNR-OFIHFMIUSA-N. The full InChI is InChI=1S/C31H44F2N6O.C26H25ClF2O2.C3H8.2CH5N/c1-21(34-20-40)10-14-36(3)31-26-18-27(32)28(29(33)30(26)37(4)35-31)24-11-15-38(16-12-24)25-13-17-39(19-25)22(2)23-8-6-5-7-9-23;1-4-17-12-13-18(9-8-14-30)26(29)23(17)24-22(16(2)3)21(15-20(28)25(24)27)31-19-10-6-5-7-11-19;1-3-2;2*1-2/h18,20,23-25H,1-2,5-17,19H2,3-4H3,(H,34,40);4-7,10-13,15-16,30H,1,8-9,14H2,2-3H3;3H2,1-2H3;2*2H2,1H3/t25-;;;;/m0..../s1.
What are the key properties of 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane?
3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane has a molecular weight of 1103.88 g/mol, XLogP of 13.62, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-3-fluoro-5-phenoxy-6-propan-2-ylphenyl)-4-ethenyl-2-fluorophenyl]propan-1-ol;N-[4-[[6-[1-[(3S)-1-(1-cyclohexylethenyl)pyrrolidin-3-yl]piperidin-4-yl]-5,7-difluoro-1-methylindazol-3-yl]-methylamino]but-1-en-2-yl]formamide;methanamine;propane is sourced from PubChem (CID 178175176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).