5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C23H21F5N6O2S — CID 86726739

IUPAC5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2c(c1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1)CCO2
InChIInChI=1S/C23H21F5N6O2S/c24-13-2-1-3-14(25)16(13)22-33-17(19(30)37-22)20(35)32-15-7-31-21-12(4-5-36-21)18(15)34-8-10(23(26,27)28)6-11(29)9-34/h1-3,7,10-11H,4-6,8-9,29-30H2,(H,32,35)/t10-,11+/m1/s1
InChIKeyOJZORWYUATZKID-MNOVXSKESA-N
MW540.52 g/mol
LogP3.97
Rot. Bonds4

About 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86726739) has the molecular formula C23H21F5N6O2S and a molecular weight of 540.52 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86726739
Molecular FormulaC23H21F5N6O2S
Molecular Weight540.52 g/mol
Exact Mass540.14
IUPAC Name5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2c(c1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1)CCO2
InChIInChI=1S/C23H21F5N6O2S/c24-13-2-1-3-14(25)16(13)22-33-17(19(30)37-22)20(35)32-15-7-31-21-12(4-5-36-21)18(15)34-8-10(23(26,27)28)6-11(29)9-34/h1-3,7,10-11H,4-6,8-9,29-30H2,(H,32,35)/t10-,11+/m1/s1
InChIKeyOJZORWYUATZKID-MNOVXSKESA-N
XLogP3.97
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 86726739) is 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2c(c1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1)CCO2.
What is the InChIKey of 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OJZORWYUATZKID-MNOVXSKESA-N. The full InChI is InChI=1S/C23H21F5N6O2S/c24-13-2-1-3-14(25)16(13)22-33-17(19(30)37-22)20(35)32-15-7-31-21-12(4-5-36-21)18(15)34-8-10(23(26,27)28)6-11(29)9-34/h1-3,7,10-11H,4-6,8-9,29-30H2,(H,32,35)/t10-,11+/m1/s1.
What are the key properties of 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 540.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86726739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).