ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate

C34H43F5N4O4 — CID 144589407

IUPACethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate
SMILESCC.COC(=O)NCC(C)(F)F.C[C@@H]1CO[C@H](CCc2c(F)cccc2NC(=O)C[C@@H](c2ccc(F)cc2)c2ccncc2F)CN1
InChIInChI=1S/C27H28F3N3O2.C5H9F2NO2.C2H6/c1-17-16-35-20(14-32-17)9-10-22-24(29)3-2-4-26(22)33-27(34)13-23(18-5-7-19(28)8-6-18)21-11-12-31-15-25(21)30;1-5(6,7)3-8-4(9)10-2;1-2/h2-8,11-12,15,17,20,23,32H,9-10,13-14,16H2,1H3,(H,33,34);3H2,1-2H3,(H,8,9);1-2H3/t17-,20-,23+;;/m1../s1
InChIKeyONACYEGSZJAUTM-UHRZZDEWSA-N
MW666.73 g/mol
LogP6.99
Rot. Bonds10

About ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate

ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate (PubChem CID 144589407) has the molecular formula C34H43F5N4O4 and a molecular weight of 666.73 g/mol. Its IUPAC name is ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate.

Molecular Properties

Compound Nameethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate
PubChem CID144589407
Molecular FormulaC34H43F5N4O4
Molecular Weight666.73 g/mol
Exact Mass666.32
IUPAC Nameethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate
SMILESCC.COC(=O)NCC(C)(F)F.C[C@@H]1CO[C@H](CCc2c(F)cccc2NC(=O)C[C@@H](c2ccc(F)cc2)c2ccncc2F)CN1
InChIInChI=1S/C27H28F3N3O2.C5H9F2NO2.C2H6/c1-17-16-35-20(14-32-17)9-10-22-24(29)3-2-4-26(22)33-27(34)13-23(18-5-7-19(28)8-6-18)21-11-12-31-15-25(21)30;1-5(6,7)3-8-4(9)10-2;1-2/h2-8,11-12,15,17,20,23,32H,9-10,13-14,16H2,1H3,(H,33,34);3H2,1-2H3,(H,8,9);1-2H3/t17-,20-,23+;;/m1../s1
InChIKeyONACYEGSZJAUTM-UHRZZDEWSA-N
XLogP6.99
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate?
The IUPAC name of ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate (CID 144589407) is ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate.
What is the SMILES notation for ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate?
The canonical SMILES for ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate is CC.COC(=O)NCC(C)(F)F.C[C@@H]1CO[C@H](CCc2c(F)cccc2NC(=O)C[C@@H](c2ccc(F)cc2)c2ccncc2F)CN1.
What is the InChIKey of ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate?
The InChIKey is ONACYEGSZJAUTM-UHRZZDEWSA-N. The full InChI is InChI=1S/C27H28F3N3O2.C5H9F2NO2.C2H6/c1-17-16-35-20(14-32-17)9-10-22-24(29)3-2-4-26(22)33-27(34)13-23(18-5-7-19(28)8-6-18)21-11-12-31-15-25(21)30;1-5(6,7)3-8-4(9)10-2;1-2/h2-8,11-12,15,17,20,23,32H,9-10,13-14,16H2,1H3,(H,33,34);3H2,1-2H3,(H,8,9);1-2H3/t17-,20-,23+;;/m1../s1.
What are the key properties of ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate?
ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate has a molecular weight of 666.73 g/mol, XLogP of 6.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-N-[3-fluoro-2-[2-[(2R,5R)-5-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide;methyl N-(2,2-difluoropropyl)carbamate is sourced from PubChem (CID 144589407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).