1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C27H28FN5O2S — CID 58474703

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)nn4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C27H28FN5O2S/c28-21-15-19(14-20(34)13-18-3-4-18)5-6-24(21)35-25-7-8-29-22-16-26(36-27(22)25)23-17-33(31-30-23)12-11-32-9-1-2-10-32/h5-8,15-18H,1-4,9-14H2
InChIKeyBVWKCYVRZYZRDZ-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.49
Rot. Bonds10

About 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474703) has the molecular formula C27H28FN5O2S and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58474703
Molecular FormulaC27H28FN5O2S
Molecular Weight505.62 g/mol
Exact Mass505.19
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)nn4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C27H28FN5O2S/c28-21-15-19(14-20(34)13-18-3-4-18)5-6-24(21)35-25-7-8-29-22-16-26(36-27(22)25)23-17-33(31-30-23)12-11-32-9-1-2-10-32/h5-8,15-18H,1-4,9-14H2
InChIKeyBVWKCYVRZYZRDZ-UHFFFAOYSA-N
XLogP5.49
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474703) is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)nn4)sc23)c(F)c1)CC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is BVWKCYVRZYZRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2S/c28-21-15-19(14-20(34)13-18-3-4-18)5-6-24(21)35-25-7-8-29-22-16-26(36-27(22)25)23-17-33(31-30-23)12-11-32-9-1-2-10-32/h5-8,15-18H,1-4,9-14H2.
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 505.62 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).