N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

C27H27Cl2F2N5O4 — CID 135180464

IUPACN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C27H27Cl2F2N5O4/c1-4-22(37)34-18-12-40-11-17(18)33-21-8-15-14(10-32-21)7-16(35-26(15)36-6-5-27(30,31)13-36)23-24(28)19(38-2)9-20(39-3)25(23)29/h4,7-10,17-18H,1,5-6,11-13H2,2-3H3,(H,32,33)(H,34,37)/t17-,18+/m1/s1
InChIKeyDYOOKSZVDKAJGI-MSOLQXFVSA-N
MW594.45 g/mol
LogP4.95
Rot. Bonds8

About N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180464) has the molecular formula C27H27Cl2F2N5O4 and a molecular weight of 594.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180464
Molecular FormulaC27H27Cl2F2N5O4
Molecular Weight594.45 g/mol
Exact Mass593.14
IUPAC NameN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C27H27Cl2F2N5O4/c1-4-22(37)34-18-12-40-11-17(18)33-21-8-15-14(10-32-21)7-16(35-26(15)36-6-5-27(30,31)13-36)23-24(28)19(38-2)9-20(39-3)25(23)29/h4,7-10,17-18H,1,5-6,11-13H2,2-3H3,(H,32,33)(H,34,37)/t17-,18+/m1/s1
InChIKeyDYOOKSZVDKAJGI-MSOLQXFVSA-N
XLogP4.95
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.45
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180464) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is DYOOKSZVDKAJGI-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H27Cl2F2N5O4/c1-4-22(37)34-18-12-40-11-17(18)33-21-8-15-14(10-32-21)7-16(35-26(15)36-6-5-27(30,31)13-36)23-24(28)19(38-2)9-20(39-3)25(23)29/h4,7-10,17-18H,1,5-6,11-13H2,2-3H3,(H,32,33)(H,34,37)/t17-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 594.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).