N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide

C23H17ClFN5O2S — CID 137002024

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]nc3ncc(-c4cccs4)cc23)c[nH]1
InChIInChI=1S/C23H17ClFN5O2S/c24-16-7-12(3-4-17(16)25)19(11-31)28-23(32)18-8-14(10-26-18)21-15-6-13(20-2-1-5-33-20)9-27-22(15)30-29-21/h1-10,19,26,31H,11H2,(H,28,32)(H,27,29,30)/t19-/m1/s1
InChIKeyQFABMRBESFSJCI-LJQANCHMSA-N
MW481.94 g/mol
LogP4.94
Rot. Bonds6

About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 137002024) has the molecular formula C23H17ClFN5O2S and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
PubChem CID137002024
Molecular FormulaC23H17ClFN5O2S
Molecular Weight481.94 g/mol
Exact Mass481.08
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]nc3ncc(-c4cccs4)cc23)c[nH]1
InChIInChI=1S/C23H17ClFN5O2S/c24-16-7-12(3-4-17(16)25)19(11-31)28-23(32)18-8-14(10-26-18)21-15-6-13(20-2-1-5-33-20)9-27-22(15)30-29-21/h1-10,19,26,31H,11H2,(H,28,32)(H,27,29,30)/t19-/m1/s1
InChIKeyQFABMRBESFSJCI-LJQANCHMSA-N
XLogP4.94
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (CID 137002024) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]nc3ncc(-c4cccs4)cc23)c[nH]1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is QFABMRBESFSJCI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H17ClFN5O2S/c24-16-7-12(3-4-17(16)25)19(11-31)28-23(32)18-8-14(10-26-18)21-15-6-13(20-2-1-5-33-20)9-27-22(15)30-29-21/h1-10,19,26,31H,11H2,(H,28,32)(H,27,29,30)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 481.94 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 137002024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).