5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C23H21ClF2N4O3 — CID 168922733

IUPAC5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc2cc(Cl)cnc2[nH]1)[C@@H](Cc1ccc(F)cc1F)C(=O)N1CC2(COC2)C1
InChIInChI=1S/C23H21ClF2N4O3/c1-29(21(31)18-5-14-4-15(24)8-27-20(14)28-18)19(6-13-2-3-16(25)7-17(13)26)22(32)30-9-23(10-30)11-33-12-23/h2-5,7-8,19H,6,9-12H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyQMVPGZUFXYSBNT-IBGZPJMESA-N
MW474.90 g/mol
LogP3.04
Rot. Bonds5

About 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 168922733) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID168922733
Molecular FormulaC23H21ClF2N4O3
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc2cc(Cl)cnc2[nH]1)[C@@H](Cc1ccc(F)cc1F)C(=O)N1CC2(COC2)C1
InChIInChI=1S/C23H21ClF2N4O3/c1-29(21(31)18-5-14-4-15(24)8-27-20(14)28-18)19(6-13-2-3-16(25)7-17(13)26)22(32)30-9-23(10-30)11-33-12-23/h2-5,7-8,19H,6,9-12H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyQMVPGZUFXYSBNT-IBGZPJMESA-N
XLogP3.04
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 168922733) is 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CN(C(=O)c1cc2cc(Cl)cnc2[nH]1)[C@@H](Cc1ccc(F)cc1F)C(=O)N1CC2(COC2)C1.
What is the InChIKey of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is QMVPGZUFXYSBNT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-29(21(31)18-5-14-4-15(24)8-27-20(14)28-18)19(6-13-2-3-16(25)7-17(13)26)22(32)30-9-23(10-30)11-33-12-23/h2-5,7-8,19H,6,9-12H2,1H3,(H,27,28)/t19-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 474.90 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 168922733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).