N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane

C39H51FN2O4 — CID 145357766

IUPACN-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane
SMILESCCC(C)C.CCCN(C(C)=O)c1ccc(-c2ccc(-c3nc(/C=C(\CC)CC4CO[C@@H]5C(O)CO[C@H]45)c(C)cc3F)cc2)cc1
InChIInChI=1S/C34H39FN2O4.C5H12/c1-5-15-37(22(4)38)28-13-11-25(12-14-28)24-7-9-26(10-8-24)32-29(35)16-21(3)30(36-32)18-23(6-2)17-27-19-40-34-31(39)20-41-33(27)34;1-4-5(2)3/h7-14,16,18,27,31,33-34,39H,5-6,15,17,19-20H2,1-4H3;5H,4H2,1-3H3/b23-18+;/t27?,31?,33-,34-;/m1./s1
InChIKeyKWDPKUWTBKOMBU-IMBDIWGLSA-N
MW630.85 g/mol
LogP8.64
Rot. Bonds10

About N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane

N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane (PubChem CID 145357766) has the molecular formula C39H51FN2O4 and a molecular weight of 630.85 g/mol. Its IUPAC name is N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane.

Molecular Properties

Compound NameN-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane
PubChem CID145357766
Molecular FormulaC39H51FN2O4
Molecular Weight630.85 g/mol
Exact Mass630.38
IUPAC NameN-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane
SMILESCCC(C)C.CCCN(C(C)=O)c1ccc(-c2ccc(-c3nc(/C=C(\CC)CC4CO[C@@H]5C(O)CO[C@H]45)c(C)cc3F)cc2)cc1
InChIInChI=1S/C34H39FN2O4.C5H12/c1-5-15-37(22(4)38)28-13-11-25(12-14-28)24-7-9-26(10-8-24)32-29(35)16-21(3)30(36-32)18-23(6-2)17-27-19-40-34-31(39)20-41-33(27)34;1-4-5(2)3/h7-14,16,18,27,31,33-34,39H,5-6,15,17,19-20H2,1-4H3;5H,4H2,1-3H3/b23-18+;/t27?,31?,33-,34-;/m1./s1
InChIKeyKWDPKUWTBKOMBU-IMBDIWGLSA-N
XLogP8.64
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.85
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane?
The IUPAC name of N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane (CID 145357766) is N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane.
What is the SMILES notation for N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane?
The canonical SMILES for N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane is CCC(C)C.CCCN(C(C)=O)c1ccc(-c2ccc(-c3nc(/C=C(\CC)CC4CO[C@@H]5C(O)CO[C@H]45)c(C)cc3F)cc2)cc1.
What is the InChIKey of N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane?
The InChIKey is KWDPKUWTBKOMBU-IMBDIWGLSA-N. The full InChI is InChI=1S/C34H39FN2O4.C5H12/c1-5-15-37(22(4)38)28-13-11-25(12-14-28)24-7-9-26(10-8-24)32-29(35)16-21(3)30(36-32)18-23(6-2)17-27-19-40-34-31(39)20-41-33(27)34;1-4-5(2)3/h7-14,16,18,27,31,33-34,39H,5-6,15,17,19-20H2,1-4H3;5H,4H2,1-3H3/b23-18+;/t27?,31?,33-,34-;/m1./s1.
What are the key properties of N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane?
N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane has a molecular weight of 630.85 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[6-[(E)-2-[[(3aR,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methyl]but-1-enyl]-3-fluoro-5-methyl-2-pyridinyl]phenyl]phenyl]-N-propylacetamide;2-methylbutane is sourced from PubChem (CID 145357766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).