N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide

C33H32ClFN10O3 — CID 112500056

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
SMILESNC(=O)c1ccc(-c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)NC2CCC3CNNC3C2)cc1
InChIInChI=1S/C33H32ClFN10O3/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/h1-4,7-11,13,17,20-21,26,31,38,41H,5-6,12,14-16H2,(H2,36,47)(H,40,48)/b10-7+
InChIKeyCBBYHMALHOONEP-JXMROGBWSA-N
MW671.14 g/mol
LogP2.52
Rot. Bonds7

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide (PubChem CID 112500056) has the molecular formula C33H32ClFN10O3 and a molecular weight of 671.14 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
PubChem CID112500056
Molecular FormulaC33H32ClFN10O3
Molecular Weight671.14 g/mol
Exact Mass670.23
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
SMILESNC(=O)c1ccc(-c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)NC2CCC3CNNC3C2)cc1
InChIInChI=1S/C33H32ClFN10O3/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/h1-4,7-11,13,17,20-21,26,31,38,41H,5-6,12,14-16H2,(H2,36,47)(H,40,48)/b10-7+
InChIKeyCBBYHMALHOONEP-JXMROGBWSA-N
XLogP2.52
TPSA173.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.14
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide (CID 112500056) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide is NC(=O)c1ccc(-c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)NC2CCC3CNNC3C2)cc1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide?
The InChIKey is CBBYHMALHOONEP-JXMROGBWSA-N. The full InChI is InChI=1S/C33H32ClFN10O3/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/h1-4,7-11,13,17,20-21,26,31,38,41H,5-6,12,14-16H2,(H2,36,47)(H,40,48)/b10-7+.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide has a molecular weight of 671.14 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 112500056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).