3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide

C25H31F2N5O3S — CID 23586241

IUPAC3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCc1cc(N2CCC(NCC(O)c3ccc(OC(F)F)cc3)CC2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C25H31F2N5O3S/c1-2-3-15-12-19(31-24-20(15)21(28)22(36-24)23(29)34)32-10-8-16(9-11-32)30-13-18(33)14-4-6-17(7-5-14)35-25(26)27/h4-7,12,16,18,25,30,33H,2-3,8-11,13,28H2,1H3,(H2,29,34)
InChIKeyALTKRKQMGGWAGD-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.82
Rot. Bonds10

About 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23586241) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID23586241
Molecular FormulaC25H31F2N5O3S
Molecular Weight519.62 g/mol
Exact Mass519.21
IUPAC Name3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCc1cc(N2CCC(NCC(O)c3ccc(OC(F)F)cc3)CC2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C25H31F2N5O3S/c1-2-3-15-12-19(31-24-20(15)21(28)22(36-24)23(29)34)32-10-8-16(9-11-32)30-13-18(33)14-4-6-17(7-5-14)35-25(26)27/h4-7,12,16,18,25,30,33H,2-3,8-11,13,28H2,1H3,(H2,29,34)
InChIKeyALTKRKQMGGWAGD-UHFFFAOYSA-N
XLogP3.82
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide (CID 23586241) is 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide is CCCc1cc(N2CCC(NCC(O)c3ccc(OC(F)F)cc3)CC2)nc2sc(C(N)=O)c(N)c12.
What is the InChIKey of 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ALTKRKQMGGWAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-2-3-15-12-19(31-24-20(15)21(28)22(36-24)23(29)34)32-10-8-16(9-11-32)30-13-18(33)14-4-6-17(7-5-14)35-25(26)27/h4-7,12,16,18,25,30,33H,2-3,8-11,13,28H2,1H3,(H2,29,34).
What are the key properties of 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23586241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).