N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide

C21H16F3N3O2S — CID 91800604

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1ccc(-c2c[nH]c3nccc(C(F)(F)F)c23)s1
InChIInChI=1S/C21H16F3N3O2S/c22-21(23,24)14-8-9-25-19-18(14)13(10-26-19)16-6-7-17(30-16)20(29)27-15(11-28)12-4-2-1-3-5-12/h1-10,15,28H,11H2,(H,25,26)(H,27,29)/t15-/m1/s1
InChIKeyWKCDURKNWXGSCR-OAHLLOKOSA-N
MW431.44 g/mol
LogP4.77
Rot. Bonds5

About N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide

N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide (PubChem CID 91800604) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide
PubChem CID91800604
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1ccc(-c2c[nH]c3nccc(C(F)(F)F)c23)s1
InChIInChI=1S/C21H16F3N3O2S/c22-21(23,24)14-8-9-25-19-18(14)13(10-26-19)16-6-7-17(30-16)20(29)27-15(11-28)12-4-2-1-3-5-12/h1-10,15,28H,11H2,(H,25,26)(H,27,29)/t15-/m1/s1
InChIKeyWKCDURKNWXGSCR-OAHLLOKOSA-N
XLogP4.77
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide (CID 91800604) is N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide is O=C(N[C@H](CO)c1ccccc1)c1ccc(-c2c[nH]c3nccc(C(F)(F)F)c23)s1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide?
The InChIKey is WKCDURKNWXGSCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c22-21(23,24)14-8-9-25-19-18(14)13(10-26-19)16-6-7-17(30-16)20(29)27-15(11-28)12-4-2-1-3-5-12/h1-10,15,28H,11H2,(H,25,26)(H,27,29)/t15-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-5-[4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91800604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).