N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide

C29H29F2N5O5 — CID 122482531

IUPACN-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnn(C[C@@H]2CCOC2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
InChIInChI=1S/C29H29F2N5O5/c1-4-23(37)34-20-12-33-36(13-16-5-8-41-15-16)26(20)19-9-18-17(11-32-19)14-35(28(38)29(18)6-7-29)27-24(30)21(39-2)10-22(40-3)25(27)31/h4,9-12,16H,1,5-8,13-15H2,2-3H3,(H,34,37)/t16-/m0/s1
InChIKeyADWOHKVEGSFDTQ-INIZCTEOSA-N
MW565.58 g/mol
LogP3.98
Rot. Bonds8

About N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 122482531) has the molecular formula C29H29F2N5O5 and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide
PubChem CID122482531
Molecular FormulaC29H29F2N5O5
Molecular Weight565.58 g/mol
Exact Mass565.21
IUPAC NameN-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnn(C[C@@H]2CCOC2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
InChIInChI=1S/C29H29F2N5O5/c1-4-23(37)34-20-12-33-36(13-16-5-8-41-15-16)26(20)19-9-18-17(11-32-19)14-35(28(38)29(18)6-7-29)27-24(30)21(39-2)10-22(40-3)25(27)31/h4,9-12,16H,1,5-8,13-15H2,2-3H3,(H,34,37)/t16-/m0/s1
InChIKeyADWOHKVEGSFDTQ-INIZCTEOSA-N
XLogP3.98
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide (CID 122482531) is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(C[C@@H]2CCOC2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1.
What is the InChIKey of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is ADWOHKVEGSFDTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C29H29F2N5O5/c1-4-23(37)34-20-12-33-36(13-16-5-8-41-15-16)26(20)19-9-18-17(11-32-19)14-35(28(38)29(18)6-7-29)27-24(30)21(39-2)10-22(40-3)25(27)31/h4,9-12,16H,1,5-8,13-15H2,2-3H3,(H,34,37)/t16-/m0/s1.
What are the key properties of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide?
N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 565.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 122482531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).