5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide

C33H24ClFN10O3 — CID 78108517

IUPAC5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
SMILESNC(=O)c1ccc(-c2nccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C33H24ClFN10O3/c34-25-8-9-27(45-17-39-42-43-45)24(29(25)35)7-10-28(46)44-14-12-22-23(11-13-37-30(22)18-1-3-19(4-2-18)32(36)47)31(44)33(48)40-21-6-5-20-16-38-41-26(20)15-21/h1-11,13,15-17,31H,12,14H2,(H2,36,47)(H,38,41)(H,40,48)
InChIKeyVUBDEVFLUKWSSQ-UHFFFAOYSA-N
MW663.07 g/mol
LogP4.27
Rot. Bonds7

About 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide

5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide (PubChem CID 78108517) has the molecular formula C33H24ClFN10O3 and a molecular weight of 663.07 g/mol. Its IUPAC name is 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
PubChem CID78108517
Molecular FormulaC33H24ClFN10O3
Molecular Weight663.07 g/mol
Exact Mass662.17
IUPAC Name5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
SMILESNC(=O)c1ccc(-c2nccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C33H24ClFN10O3/c34-25-8-9-27(45-17-39-42-43-45)24(29(25)35)7-10-28(46)44-14-12-22-23(11-13-37-30(22)18-1-3-19(4-2-18)32(36)47)31(44)33(48)40-21-6-5-20-16-38-41-26(20)15-21/h1-11,13,15-17,31H,12,14H2,(H2,36,47)(H,38,41)(H,40,48)
InChIKeyVUBDEVFLUKWSSQ-UHFFFAOYSA-N
XLogP4.27
TPSA177.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.07
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide?
The IUPAC name of 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide (CID 78108517) is 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide.
What is the SMILES notation for 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide?
The canonical SMILES for 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide is NC(=O)c1ccc(-c2nccc3c2CCN(C(=O)C=Cc2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide?
The InChIKey is VUBDEVFLUKWSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClFN10O3/c34-25-8-9-27(45-17-39-42-43-45)24(29(25)35)7-10-28(46)44-14-12-22-23(11-13-37-30(22)18-1-3-19(4-2-18)32(36)47)31(44)33(48)40-21-6-5-20-16-38-41-26(20)15-21/h1-11,13,15-17,31H,12,14H2,(H2,36,47)(H,38,41)(H,40,48).
What are the key properties of 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide?
5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide has a molecular weight of 663.07 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carbamoylphenyl)-2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(1H-indazol-6-yl)-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 78108517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).