1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C31H27F2N5O2S — CID 169134376

IUPAC1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ncc(-c3nc(-c4cn(C)cn4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C31H27F2N5O2S/c1-5-26(39)38-8-6-23-19(14-38)10-18(13-34-23)29-28(27-22(33)11-20(32)12-25(27)40-17(2)3)31-21(7-9-41-31)30(36-29)24-15-37(4)16-35-24/h5,7,9-13,15-17H,1,6,8,14H2,2-4H3
InChIKeyATUKEXBLAGQYGI-UHFFFAOYSA-N
MW571.65 g/mol
LogP6.56
Rot. Bonds6

About 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169134376) has the molecular formula C31H27F2N5O2S and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
PubChem CID169134376
Molecular FormulaC31H27F2N5O2S
Molecular Weight571.65 g/mol
Exact Mass571.19
IUPAC Name1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ncc(-c3nc(-c4cn(C)cn4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C31H27F2N5O2S/c1-5-26(39)38-8-6-23-19(14-38)10-18(13-34-23)29-28(27-22(33)11-20(32)12-25(27)40-17(2)3)31-21(7-9-41-31)30(36-29)24-15-37(4)16-35-24/h5,7,9-13,15-17H,1,6,8,14H2,2-4H3
InChIKeyATUKEXBLAGQYGI-UHFFFAOYSA-N
XLogP6.56
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169134376) is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ncc(-c3nc(-c4cn(C)cn4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1.
What is the InChIKey of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The InChIKey is ATUKEXBLAGQYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O2S/c1-5-26(39)38-8-6-23-19(14-38)10-18(13-34-23)29-28(27-22(33)11-20(32)12-25(27)40-17(2)3)31-21(7-9-41-31)30(36-29)24-15-37(4)16-35-24/h5,7,9-13,15-17H,1,6,8,14H2,2-4H3.
What are the key properties of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one has a molecular weight of 571.65 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylimidazol-4-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169134376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).