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

C29H29F2N5O5 — CID 129073657

IUPACN-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnn(CC2CCOC2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C[C@@]21CC1=O
InChIInChI=1S/C29H29F2N5O5/c1-4-24(38)34-20-11-33-36(12-16-5-6-41-14-16)27(20)19-7-18-17(10-32-19)13-35(15-29(18)9-23(29)37)28-25(30)21(39-2)8-22(40-3)26(28)31/h4,7-8,10-11,16H,1,5-6,9,12-15H2,2-3H3,(H,34,38)/t16?,29-/m0/s1
InChIKeyBDEMYFLRIBEALP-GSJMWFLZSA-N
MW565.58 g/mol
LogP3.63
Rot. Bonds8

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

N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 129073657) has the molecular formula C29H29F2N5O5 and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide
PubChem CID129073657
Molecular FormulaC29H29F2N5O5
Molecular Weight565.58 g/mol
Exact Mass565.21
IUPAC NameN-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnn(CC2CCOC2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C[C@@]21CC1=O
InChIInChI=1S/C29H29F2N5O5/c1-4-24(38)34-20-11-33-36(12-16-5-6-41-14-16)27(20)19-7-18-17(10-32-19)13-35(15-29(18)9-23(29)37)28-25(30)21(39-2)8-22(40-3)26(28)31/h4,7-8,10-11,16H,1,5-6,9,12-15H2,2-3H3,(H,34,38)/t16?,29-/m0/s1
InChIKeyBDEMYFLRIBEALP-GSJMWFLZSA-N
XLogP3.63
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide (CID 129073657) is N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(CC2CCOC2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C[C@@]21CC1=O.
What is the InChIKey of N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is BDEMYFLRIBEALP-GSJMWFLZSA-N. The full InChI is InChI=1S/C29H29F2N5O5/c1-4-24(38)34-20-11-33-36(12-16-5-6-41-14-16)27(20)19-7-18-17(10-32-19)13-35(15-29(18)9-23(29)37)28-25(30)21(39-2)8-22(40-3)26(28)31/h4,7-8,10-11,16H,1,5-6,9,12-15H2,2-3H3,(H,34,38)/t16?,29-/m0/s1.
What are the key properties of N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide?
N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 565.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5R)-7-(2,6-difluoro-3,5-dimethoxyphenyl)-2'-oxospiro[6,8-dihydro-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-(oxolan-3-ylmethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 129073657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).