N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C29H29F3N4O2 — CID 129271943

IUPACN-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1c2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2[C@@H]2CCOC[C@H]2C12CC2
InChIInChI=1S/C29H29F3N4O2/c1-3-36-26-23(21-7-11-38-16-24(21)28(36)8-9-28)12-19(15-34-26)22-14-20(5-4-17(22)2)35-27(37)18-6-10-33-25(13-18)29(30,31)32/h4-6,10,12-15,21,24H,3,7-9,11,16H2,1-2H3,(H,35,37)/t21-,24+/m0/s1
InChIKeyVDFHEOBRCINBJE-XUZZJYLKSA-N
MW522.57 g/mol
LogP6.22
Rot. Bonds4

About N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129271943) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129271943
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC NameN-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1c2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2[C@@H]2CCOC[C@H]2C12CC2
InChIInChI=1S/C29H29F3N4O2/c1-3-36-26-23(21-7-11-38-16-24(21)28(36)8-9-28)12-19(15-34-26)22-14-20(5-4-17(22)2)35-27(37)18-6-10-33-25(13-18)29(30,31)32/h4-6,10,12-15,21,24H,3,7-9,11,16H2,1-2H3,(H,35,37)/t21-,24+/m0/s1
InChIKeyVDFHEOBRCINBJE-XUZZJYLKSA-N
XLogP6.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129271943) is N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCN1c2ncc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2[C@@H]2CCOC[C@H]2C12CC2.
What is the InChIKey of N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is VDFHEOBRCINBJE-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-3-36-26-23(21-7-11-38-16-24(21)28(36)8-9-28)12-19(15-34-26)22-14-20(5-4-17(22)2)35-27(37)18-6-10-33-25(13-18)29(30,31)32/h4-6,10,12-15,21,24H,3,7-9,11,16H2,1-2H3,(H,35,37)/t21-,24+/m0/s1.
What are the key properties of N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,10bR)-6-ethylspiro[2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridine-5,1'-cyclopropane]-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).