(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone

C25H23F2N7OS — CID 177269626

IUPAC(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone
SMILESO=C(c1cc2c(s1)CN(c1nccc(Nc3ccc(-c4cnc[nH]4)cc3)n1)CC2)N1CCC(F)(F)C1
InChIInChI=1S/C25H23F2N7OS/c26-25(27)7-10-34(14-25)23(35)20-11-17-6-9-33(13-21(17)36-20)24-29-8-5-22(32-24)31-18-3-1-16(2-4-18)19-12-28-15-30-19/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,28,30)(H,29,31,32)
InChIKeyUGEQAZGDHKKHDE-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.72
Rot. Bonds5

About (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone (PubChem CID 177269626) has the molecular formula C25H23F2N7OS and a molecular weight of 507.57 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone
PubChem CID177269626
Molecular FormulaC25H23F2N7OS
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone
SMILESO=C(c1cc2c(s1)CN(c1nccc(Nc3ccc(-c4cnc[nH]4)cc3)n1)CC2)N1CCC(F)(F)C1
InChIInChI=1S/C25H23F2N7OS/c26-25(27)7-10-34(14-25)23(35)20-11-17-6-9-33(13-21(17)36-20)24-29-8-5-22(32-24)31-18-3-1-16(2-4-18)19-12-28-15-30-19/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,28,30)(H,29,31,32)
InChIKeyUGEQAZGDHKKHDE-UHFFFAOYSA-N
XLogP4.72
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone (CID 177269626) is (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone is O=C(c1cc2c(s1)CN(c1nccc(Nc3ccc(-c4cnc[nH]4)cc3)n1)CC2)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone?
The InChIKey is UGEQAZGDHKKHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7OS/c26-25(27)7-10-34(14-25)23(35)20-11-17-6-9-33(13-21(17)36-20)24-29-8-5-22(32-24)31-18-3-1-16(2-4-18)19-12-28-15-30-19/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,28,30)(H,29,31,32).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone has a molecular weight of 507.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[6-[4-[4-(1H-imidazol-5-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]methanone is sourced from PubChem (CID 177269626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).