6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid

C39H42ClFN4O10 — CID 134280521

IUPAC6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid
SMILESC=CCOC(=O)C1O[C@@H](c2ccc(N3CCN(C(=O)c4cc5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5o4)C(C)(C)C3)nc2C(=O)O)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C39H42ClFN4O10/c1-7-14-53-37(52)34-31(48)29(46)30(47)32(55-34)20-9-11-27(43-28(20)36(50)51)44-12-13-45(39(5,6)18-44)35(49)26-17-25-33(54-26)21(38(2,3)4)16-24(42-25)19-8-10-22(40)23(41)15-19/h7-11,15-17,29-32,34,46-48H,1,12-14,18H2,2-6H3,(H,50,51)/t29?,30-,31-,32-,34?/m0/s1
InChIKeyNCOQRDYKDKMHOA-LSOBSQPBSA-N
MW781.23 g/mol
LogP4.67
Rot. Bonds8

About 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid

6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid (PubChem CID 134280521) has the molecular formula C39H42ClFN4O10 and a molecular weight of 781.23 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid
PubChem CID134280521
Molecular FormulaC39H42ClFN4O10
Molecular Weight781.23 g/mol
Exact Mass780.26
IUPAC Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid
SMILESC=CCOC(=O)C1O[C@@H](c2ccc(N3CCN(C(=O)c4cc5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5o4)C(C)(C)C3)nc2C(=O)O)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C39H42ClFN4O10/c1-7-14-53-37(52)34-31(48)29(46)30(47)32(55-34)20-9-11-27(43-28(20)36(50)51)44-12-13-45(39(5,6)18-44)35(49)26-17-25-33(54-26)21(38(2,3)4)16-24(42-25)19-8-10-22(40)23(41)15-19/h7-11,15-17,29-32,34,46-48H,1,12-14,18H2,2-6H3,(H,50,51)/t29?,30-,31-,32-,34?/m0/s1
InChIKeyNCOQRDYKDKMHOA-LSOBSQPBSA-N
XLogP4.67
TPSA195.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.23
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid (CID 134280521) is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid is C=CCOC(=O)C1O[C@@H](c2ccc(N3CCN(C(=O)c4cc5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5o4)C(C)(C)C3)nc2C(=O)O)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is NCOQRDYKDKMHOA-LSOBSQPBSA-N. The full InChI is InChI=1S/C39H42ClFN4O10/c1-7-14-53-37(52)34-31(48)29(46)30(47)32(55-34)20-9-11-27(43-28(20)36(50)51)44-12-13-45(39(5,6)18-44)35(49)26-17-25-33(54-26)21(38(2,3)4)16-24(42-25)19-8-10-22(40)23(41)15-19/h7-11,15-17,29-32,34,46-48H,1,12-14,18H2,2-6H3,(H,50,51)/t29?,30-,31-,32-,34?/m0/s1.
What are the key properties of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid?
6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 781.23 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-prop-2-enoxycarbonyloxan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 134280521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).