3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C27H28F3N7O3S — CID 21064697

IUPAC3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(O)CNC3CCN(c4cc(C(F)(F)F)c5c(N)c(C(N)=O)sc5n4)CC3)nc2)cn1
InChIInChI=1S/C27H28F3N7O3S/c1-40-21-5-3-15(12-35-21)14-2-4-18(34-11-14)19(38)13-33-16-6-8-37(9-7-16)20-10-17(27(28,29)30)22-23(31)24(25(32)39)41-26(22)36-20/h2-5,10-12,16,19,33,38H,6-9,13,31H2,1H3,(H2,32,39)
InChIKeyAHANTTWDJIXIMC-UHFFFAOYSA-N
MW587.63 g/mol
LogP3.75
Rot. Bonds8

About 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 21064697) has the molecular formula C27H28F3N7O3S and a molecular weight of 587.63 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID21064697
Molecular FormulaC27H28F3N7O3S
Molecular Weight587.63 g/mol
Exact Mass587.19
IUPAC Name3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(O)CNC3CCN(c4cc(C(F)(F)F)c5c(N)c(C(N)=O)sc5n4)CC3)nc2)cn1
InChIInChI=1S/C27H28F3N7O3S/c1-40-21-5-3-15(12-35-21)14-2-4-18(34-11-14)19(38)13-33-16-6-8-37(9-7-16)20-10-17(27(28,29)30)22-23(31)24(25(32)39)41-26(22)36-20/h2-5,10-12,16,19,33,38H,6-9,13,31H2,1H3,(H2,32,39)
InChIKeyAHANTTWDJIXIMC-UHFFFAOYSA-N
XLogP3.75
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 21064697) is 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2ccc(C(O)CNC3CCN(c4cc(C(F)(F)F)c5c(N)c(C(N)=O)sc5n4)CC3)nc2)cn1.
What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AHANTTWDJIXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3S/c1-40-21-5-3-15(12-35-21)14-2-4-18(34-11-14)19(38)13-33-16-6-8-37(9-7-16)20-10-17(27(28,29)30)22-23(31)24(25(32)39)41-26(22)36-20/h2-5,10-12,16,19,33,38H,6-9,13,31H2,1H3,(H2,32,39).
What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 587.63 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[2-hydroxy-2-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 21064697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).