N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide

C30H34F6N4O5 — CID 155253739

IUPACN-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC=C(C(F)(F)C(F)(F)F)C2)cc1-c1cc(OCCOC2CCCCO2)nc(N2CCOCC2)c1
InChIInChI=1S/C30H34F6N4O5/c1-19-14-23(31)24(37-28(41)40-6-5-21(18-40)29(32,33)30(34,35)36)17-22(19)20-15-25(39-7-10-42-11-8-39)38-26(16-20)43-12-13-45-27-4-2-3-9-44-27/h5,14-17,27H,2-4,6-13,18H2,1H3,(H,37,41)
InChIKeyWYGXXXJBRFGAQG-UHFFFAOYSA-N
MW644.61 g/mol
LogP5.93
Rot. Bonds9

About N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide

N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide (PubChem CID 155253739) has the molecular formula C30H34F6N4O5 and a molecular weight of 644.61 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide
PubChem CID155253739
Molecular FormulaC30H34F6N4O5
Molecular Weight644.61 g/mol
Exact Mass644.24
IUPAC NameN-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC=C(C(F)(F)C(F)(F)F)C2)cc1-c1cc(OCCOC2CCCCO2)nc(N2CCOCC2)c1
InChIInChI=1S/C30H34F6N4O5/c1-19-14-23(31)24(37-28(41)40-6-5-21(18-40)29(32,33)30(34,35)36)17-22(19)20-15-25(39-7-10-42-11-8-39)38-26(16-20)43-12-13-45-27-4-2-3-9-44-27/h5,14-17,27H,2-4,6-13,18H2,1H3,(H,37,41)
InChIKeyWYGXXXJBRFGAQG-UHFFFAOYSA-N
XLogP5.93
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide (CID 155253739) is N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC=C(C(F)(F)C(F)(F)F)C2)cc1-c1cc(OCCOC2CCCCO2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is WYGXXXJBRFGAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4O5/c1-19-14-23(31)24(37-28(41)40-6-5-21(18-40)29(32,33)30(34,35)36)17-22(19)20-15-25(39-7-10-42-11-8-39)38-26(16-20)43-12-13-45-27-4-2-3-9-44-27/h5,14-17,27H,2-4,6-13,18H2,1H3,(H,37,41).
What are the key properties of N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide?
N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 644.61 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-methyl-5-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 155253739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).